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R. G. Parr



List of Publications 1950-1989



The following list may be found in
Int. J. Quant. Chem., 38, 339-347 (1990).

Please note : The list is a rough scan,
it is complete in the sense of the above
quotation, but presently only partially corrected.

Publications



[1] B. L. Crawford, Jr. und R. G. Parr, Simple expressions for the heat capacities of gases. J. Chem. Phys. 16, 233-236 (1948).

[2] R. G. Parr und B. L. Crawford, Jr., Molecular orbital calculations of vibrational force constants. I. Ethylene. J. Chem. Phys. 16, 526-532 (1948).

[3] R. G. Parr und B. L Crawford, Jr., On certain integrals useful in molecular orbital calculations. J. Chem. Phys. 16, 1049-1056 (1948).

[4] B. L. Crawford, Jr. und R. G. Parr, Molecular orbital calculations of vibrational force constants. II. The ring-twisting constants of benzene. J. Chem. Phys. 17, 726-733 (1949).

[5] C. E. Sun, R. G. Parr, und B. L. Crawford, Jr., On the detection und determination of redundant vibrational coordinates. J. Chem. Phys. 17, 840(1949).

[6] C. C. J. Roothaan und R. 0. Parr, Calculations of die lower excited levels of benzene. J. Chem. Phys. 17, 1001 (1949).

[7] R. G. Parr und B. L. Crawford, Jr., A physical theory of burning of double-base rocket propellants. I. J. Phys. Coll. Chem. 54, 929-954 (1950).

[8] R. G. Parr und R. S. Mulliken, LCAO self-consistent field calculations of die pi-elcctron energy levels of cis-and trans-l ‚3-butadiene. J. Chem. Phys. 18, 1338-1346 (1950).

[9] R.G. Parr, D.P. Craig, und I. G. Ross, Molecular orbstal calculations of the lower excited electronic levels of benzene, configuration interaction included. J. Chem. Phys. 18, 1561-1563 (1950).

[10] R. G. Parr and G. R. Taylor, LCAO self-consistent field calculation of the twisting frequency and pi-electron energy levels of allene. J. Chem. Phys. 19, 497-501 (1951).

[11] R. G. Parr, On LCAO molecular orbital schemes and theoretical resonance energies. J. Chem. Phys. 19, 799-800 (1951).

[12]K. Ruedenberg and R. G. Parr, A mobile electron model for aromatic molecules. J. Chem. Phys. 19, 1268-1270 (1951).

[13] R. S. Mulliken and R. G. Parr, LCAO molecular orbital computation of resonance energies of benzene and butadine with general analysis of theoretical versus thermochemical resonance energies. J. Chem. Phys. 19, 1271-1278 (1951).

[14] G. R. Taylor and R. G. Part, Superposition of configurations: the helium atom. Proc. Natl. Acad. Sci. USA 38, 154-160 (1952).

[15] R. G. Parr and B. L. Crawford, Jr., National Academy of Sciences conference on quantum-mechanical methods in valence theory. Proc. Natl. Acad. Sci. USA 38, 547-533 (1952).

[16] R. G. Parr, A method for estimating electronic repulsion integrals over LCAO MOs in complex unsaturated molecules. J. Chem. Phys. 20, 1499 (1952).

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[17] A semi-empirical theosy of the electronic spectra and electronic structure of complex unsaturated molecules, 1. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466-47 1 (1953).

[18] A semi-empirical theory of electronic spectra and electronic structure of complex unsaturated molecules. II. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767-776 (1953).

[19] Electronic states of diatomic molecules: the oxygen molecule. F. G. Fumi and R. G. Parr, J. Chem. Phys. 21, 1864-1868 (1953).

[20] On the electronic structure and electronic spectra of ethylene-like molecules. R. G. Parr and R. Pariser, J. Chem. Phys. 23, 711-725 (1955).

[21] The quantum theory of valence. R. G. Parr and F. 0. Ellison, Ann. Rev. Phys. Chem. 6, 17 1-192 (1955).

[22] Generalized antisymmetrized product wave functions for atoms and molecules. R. G. Parr, F. 0. Ellison, and P. 6. Lykos, J. Chem. Phys. 24, 1106 (1956).

[23] On the pi-electron approximation and its possible refinement. P. 6. Lykos and R. 6 Parr, J Chem Phys. 24, 1166-1173 (1956); Ibid. 25, 1301 (1956).

[24] Why not use Slater orbitals of non-integral principal quantum number? R. G. Parr and H W Joy, J Chem. Phys. 26, 424 (1957).

[25] ls orbitals as base function for molecular calculations. R. G. Parr, J. Chem. Phys. 26, 428 (1957). [26] Book review: M~canique Ondulatoire Appliqu~e a l'Etude des Atomes et des Molecules, by Raymond Daudel. R. G. Parr, J. Am. Chem. Soc. 79, 5586 (1957).

[27] Theory of separated electron pairs. J. M. Parks and R. G. Parr, J. Chem. Phys. 28, 335-345 (1958). [28] On the diamagnetic anisotrophy of benzene. P. 6. Lykos and R. G. Parr, J. Chem. Phys. 28, 361 (1958).

[29] A one-center wave function for the hydrogen molecule. H. W. Joy and R. G. Parr, J. Chem. Phys. 28, 448-453 (1958).

[30] Some extraordinary functions for improving calculations of electronic energies. L. C. Snyder and R.G. Parr, J. Chem. Phys. 28, 1250-1251 (1958).

[31] Improved simple analytical wave functions for atoms. A. F. Saturno and R. G. Parr, J. Chem. Phys. 29, 490-493 (1958).

[32] Book review: Molecular Electronic Bibliography, Vol. 1, by L. Kasha and M. Kasha. R. G. Parr, Spectrochim. Acta 13, 338 (1959).

[33] The theory of electronic excitation and reorganization in the formaldehyde molecule. J. M. Parks and R. G. Parr, J. Chem. Phys. 32, 1657-168 1 (1960).

[34] Valence. R. G. Parr. Encyclopedia of Science and Technology (McGraw-Hill, New York, 1960), Vol. 15, pp. 256-259.

[35] Conference on Molecular Quantum Mechanics. Introductory Note. R. G. Parr, Revs. Modem Phys. 32, 169 (1960).

[36] A one-center wave function for the methane molecule. A. F. Satumo and R. G. Parr, J. Chem. Phys. 33, 22-27 (1960).

[37] Three remarks on molecular orbital theory of complex molecules. R. G. Parr, J. Chem. Phys. 33, 1184-1199 (1960).

[38] Problems in perturbation theory calculation of diamagnetic susceptibility and nuclear magnetic shielding in molecules: illustration with the hydrogen atom. L. C. Snyder and R. G. Parr, J. Chem. Phys. 34, 837-842 (1961).

[39] Extraordinary basic functions in valence theory. L. C. Snyder and R. G. Parr, J. Chem. Phys. 34, 1661-1665 (1961).

[40] On the introduction of arbitrary angular peakedness into atomic orbitals. 0. G. Ludwig and R. G. Parr, J. Chem. Phys. 35, 754-755 (1961).

[41] Perturbation theory calculations. R. G. Parr and L. C. Snyder, J. Chem. Phys. 35, 1898-1899 (1961).

[42] Some recent advances in quantum chemistry. R. G. Parr, Sci. Repts. Inst. Super. Sanita 1, 55 1-559 (1961).

[43] Remark on the Mulliken approximation for two-center electron distributions. A. L. ComParrion and R. G. Parr, J. Chem. Phys. 35, 2268-2269 (1961).

[44] Book review: Die Electronenspektren in der Theoretischen Chemie, by Camile Sandorfy. R. G. Parr, J. Am. Chem. Soc. 84, 2656 (1962). [45] Book review: Dynamic Physical Chemistry, by J. Rose. R. G. Parr, Chem. Eng. 69, 179 (1962).

[46] Book reviews: Notes on Molecular Orbital Calculations, by J. D. Roberts, and Molecular Orbital

Theory for Organic Chemists, by A. Streitwieser, Jr. R. G. Parr, Am. Scientist 50, 316A-3 l8A (1962).

[47] An approach to the intemal rotation problem. M. Karplus and R. G. Parr, J. Chem. Phys. 38, 1547- 1552 (1963).

[48] Magnetic properties of molecules from one-center wave functions. Theory and application to the hydrogen molecule. J. R. Hoyland and R. G. Parr, J. Chem. Phys. 38, 2991-2998 (1963).

[49] Simple one-center calculation of breathing force constants and equilibrium internuclear distances for NH3, H20, and HF. D. M. Bishop, J. R. Hoyland, and R. G. Parr, Mol. Phys. 6, 467-476 (1963).

[50] R.G. Parr, The Quantum Theory of Molecular Electronic Structure. (W. A. Benjamin, Inc., New York, 1963).

[51] Book review: Theories of Electrons in Molecules, by W. 1. Simpson. R. G. Parr, J. Phys. Chem. Solids 24, 1150-115 1 (1963).

[52] Toward an improved ii--electron theory. 6. Del Re and R. G. Parr, Revs. Modem Phys. 35, 604- 611 (1963).

[53] One-center perturbation approach to molecular electronic energies. 1. Exposition of the method. P. Hauk, R. G. Parr, and H. F. Hameka, J. Chem. Phys. 39, 2085-2098 (1963).

[54] Recent advances in the quantum-mechanical calculation of the properties of molecules. R. G. Parr, in Molecular Orbitals in Chemistry, Physics and Biology- Tribute to R. S. Mulliken (Academic Press, New York, 1964), pp. 21-35.

[55] Description of the distribution of electrons in the methane molecule. A. 6. Turner, A. F. Satumo, P. Hauk, and R. G. Parr, J. Chem. Phys. 40, 1919-1928 (1964).

[56] Off-center hydrogen atom calculations. A. 6. Turner, B. H. Honig, R. G. Parr, and J. R. Hoyland, J. Chem. Phys. 40, 3216-3220 (1964).

[57] Book review: Magnetism and the Chemical Bond, by J. Goodenough. R. G. Parr, Am. Scientist 51, 301A (1964).

[58] Theorem governing changes in molecular conformation. R. G. Parr, J. Chem. Phys. 40, 3726 (1964).

[59] One-electron perturbations in self-consistent field theory. R. E. Wyatt and R. G. Parr, J. Chem. Phys. 41, 514-520 (1964).

[60] Approximate Hartree-Fock wavefunction for the helium atom. J. 1. Zung and R. G. Parr, J. Chem. Phys. 41, 2888-2892 (1964).

[61] Integral Hellmann-Feynman theorem. H. Kim and R. G. Parr, J. Chem. Phys. 41, 2892-2897 (1964).

[62] Origin of the barrier hindering internal rotation in ethane. R. E. Wyatt and R. G. Parr, J. Chem. Phys. 41, 3262-3263 (1964).

[63] Range of electron conelation in the helium atom. B. M. Gimarc, W. A. Cooney, and R. G. Parr, J. Chem. Phys. 42, 21-25 (1965).

[64] One-center perturbation approach to molecular electronic energies. II. Exact wave functions and energies for H2-like molecular puffs. P. Hauk and R. G. Parr, J. Chem. Phys. 43, 548-552 (1965).

[65] The quantum theory of valence. B. M. Gimarc and R. G. Parr, Ann. Rev. Phys. Chem. 16, 451-480 (1965).

[66] Time-dependent Hellmann-Feynman theorems. E. F. Hayes and R. G. Parr, J. Chem. Phys. 43, 183 1-1832 (1965).

[67] Internal rotation in hydrogen peroxide and methyl alcohol: a simple electrostatic model. J. P. Lowe and R. G. Parr, J. Chem. Phys. 43, 2565-2566 (1965).

[68] Book review: Molecular Orbital Theory, by C. J. Ballhausen and H. B. Gray. R. G. Parr, J. Franklin Inst. 280, 287 (1965).

[69] Present status of the theory of electronic structure of molecules. R. G. Parr, in Modern Quantum Chemistry, Part 1 (Academic Press, New York, 1965), pp. 5-14.

[70] Integral Hellmann-Feynman theorem, baniers to internal rotation, and iso-electronic processes. R. G. Parr, in Modern Quantum Chemistry, Part 1 (Academic Press, Inc., New York, 1965), pp. 101-105.

[71] General survey of pi-electron methods and problems. R. G. Parr, in Modern Quantum Chemistry, Part 1 (Academic Press, New York, 1965), pp. 107-112.

[72] Book reviews: Electrons and Chemical Bonding, by H. B. Gray, and Chemical Bonding, by A. L. ComParrion. R. G. Parr, Science 150, 738 (1965).

[73] Theory of the origin of the internal rotation barrier in the ethane molecule. 1. R. E. Wyatt and R. G. Parr, J. Chem. Phys. 43, S217-S225 (1965).

[74] Chemical bond theory. R. G. Parr, McGraw-Hill Encyclopedia of Science and Technology (McGraw-Hill, New York, 1965), Vol. 3, pp. 26A-26B.

[75] Book review: Advances in Chemical Physics, Vol. VI, edited by Prigogine, R. G. Parr, Rec. Chem. Progr., 290 (1965).

[76] Theory of the origin of the internal rotation banier in the ethane molecule. II. R. E. Wyatt and R. G. Parr, J. Chem. Phys. 44, 1529-1545 (1966).

[77] Theoretical chemistry: a cunent review. R. G. Parr, R. B. Bernstein, H. S. Gutowsky, S. A. Rice, H. E. Simmons, and 0. Sinanoglu, National Academy of Sciences-National Research Council Publication 1292-D, 1966.

[78] Book review: Advances in Quantum Chemistry, Vol. 1, edited by Löwdin. R. G. Parr, Am. Scientist 54, 114A (1966).

[79] A semiempirical treatment of hindered rotation in simple hydrides and halo-substituted ethane-like molecules. J. P. Lowe and R. G. Parr, J. Chem. Phys. 44, 3001-3009 (1966).

[80] Energy differences from the integral Hellmann-Feynman formula: application to HeH~. E. F. Hayes and R. G. Parr, J. Chem. Phys. 4, 4650-465 1 (1966).

[81] Configuration interaction wavefunction for positronium hydride. 0.6. Ludwig and R. G. Parr, Theoret. Chim. Acta 5, 440-445 (1966).

[82] Hulthen orbital and Hulthen conelation factor for the ground state of helium-like systems. R. G. Parr and J. H. Weare, Prog. Theor. Phys. (Kyoto) 36, 854-855 (1966).

[83] Book review: Methods of Quantum Chemistry, by Veselov et al., R. G. Parr, J. Chem. Ed. 44, A162 (1967).

[84] Accurate single-center exParrsions with Slater-type orbitals: hydrogen atom and hydrogen molecule ion. E. F. Hayes and R. G. Parr, J. Chem. Phys. 46, 3577-3585 (1967).

[85] Chemical binding and potential energy functions for molecules. R. G. Parr and R. F. Borkman, J. Chem. Phys. 46, 3683-3685 (1967).

[86] Single-center exParrsions of molecular electronic wavefunctions. E. F. Hayes and R. G. Parr, Prog. Theor. Phys. (Kyoto), Suppl. No. 40, 78-105 (1967).

[87] Some integral Hellmann-Feynman calculations on hydrogen peroxide and ammonia. M. P. Melrose and R. G. Parr, Theoret. Chim. Acta 8, 150-156 (1967).

[88] Integrated and integral Hellmann-Feynman formulas. S. 1. Epstein, A. C. Hurley, R. E. Wyatt, and R. G. Parr, J. Chem. Phys. 47, 1275-1286 (1967).

[89] Conesponding orbitals and the nonorthogonality problem in molecular quantum mechanics. H. F. King, R. E. Stanton, H. Kim, R. E. Wyatt, and R. G. Parr, J. Chem. Phys. 47, 1926-1941 (1967).

[90] One-center perturbation approach to molecular electronic energies. III. One-electron systems. P. Hauk, H. Kirn, R. G. Parr, and H. F. Harneka, J. Chern. Phys. 47, 2677-2684 (1967).

[91] A stationary principle for discontinuous trial functions and a frarnework for zero-differential overlap theories of electronic structure. J. H. Weare and R. G. Parr, Chern. Phys. Lett. 1, 349-350 (1967).

[92] Rernark on the analytical form of 1s orbitals in atorns and molecules. J. H. Weare and R. G. Parr, Int. J. Quantum Chern. Syrnp. 1, 163-165 (1967).

[93] Book review: Valence Theory, by J. N. Murrell, S. F. A. Kettle, and J. M. Tedder. R. G. Parr, American Scientist 55, 489A-490A (1967).

[94] Determination of accurate single-center exParrsions with Slater-type orbitals: the H3 system. E. F. Hayes and R. G. Parr, J. Chem. Phys. 47, 3961-3967 (1967).

[95] Toward an understanding of potential-energy curves for diatornic molecules. R. F. Borkman and R.G. Parr, J. Chem. Phys. 48, 1116-1126 (1968).

[96] Integral virial theorem and generalized differential Hellmann-Feynman formula. R. G. Parr, R. F. Borkman, and M. T. Manon, J. Chem. Phys. 48, 1425-1426 (1968).

[97] Simple bond-charge model for potential-energy curves of homonuclear diatomic molecules. R. G. Parr and R. F. Borkman, J. Chem. Phys. 49, 1055-1058 (1968).

[98] Perturbation-theoretic approach to potential-energy curves of diatomic molecules. R. G. Parr and R.J. White, J. Chem. Phys. 49, 1059-1062 (1968).

[99] Qne-center perturbation approach to molecular electronic energies. IV. Ten-electron systems of type MHk. H. Kirn and R. G. Parr, J. Chem. Phys. 49, 307 1-3083 (1968).

[100] Toward understanding vibrations of polyatomic molecules. R. G. Parr and J. E. Brown, J. Chem. Phys. 49, 4849-4852 (1968).

[101] Simple bond-charge model for potential-energy curves of heteronuclear diatomic molecules. R. F. Borkman, G. Simons, and R. G. Parr, J. Chem. Phys. 50, 58-65 (1969).

[102] Relationships between vibrational force constants and quadrupole coupling constants for molecules and solids. A. B. Anderson, N. C. Handy, and R. G. Parr, J. Chem. Phys. 50, 3634-3635 (1969).

[103] Hulthen approximations to ls and 2p orbitals of atoms. J. H. Weare, T. A. Weber, and R. G. Parr, J. Chem. Phys. 50, 4393-4401 (1969).

[104] On the quantum-mechanical virial theorem for molecular bending motions. Y. Takahata and R. G. Parr, Chem. Phys. Lett. 4, 109-110 (1969).

[105] Self-consistent-field atomic wavefunctions from efficient nested basis sets. 1. A. Weber, N. C. Handy, and R. G. Parr, J. Chem. Phys. 52, 1501-1507 (1970).

[106] Upper and lower bounds to expectation values. A. Mazziotti and R. G. Parr, J. Chem. Phys. 51, 1605-1606 (1970).

[107] Dissociation of the hydrogen molecule ion from the viewpoint of the integral Hellmann-Feynman formula. M. T. Manon and R. G. Parr, J. Chem. Phys. 52, 2109-2 127 (1970).

[108] Solution of the Hartree-Fock problem by exParrsion onto nested bases. M. 1. Manon, N. C. Handy, R. G. Parr, and H. J. Silverstone, Int. J. Quantum Chem. 4, 245-255 (1970).

[109] Vibrational force constants from electron densities. A. B. Anderson and R. G. Parr, J. Chem. Phys. 53, 3375-3376 (1970).

[110] Single-center variational calculations with basis functions depending on r < and r>. A. B. Anderson and R. G. Parr, J. Chem. Phys. 53, 4098-4100 (1970).

[111] Hartree-Fock theory with exchange cutoff. T. A. Weber and R. G. Parr, Phys. Rev. A3, 8 1-86 (1971).

[112] Extensions of the Hulthen orbital concept. 1. A. Weber, J. H. Weare, and R. G. Parr, J. Chem. Phys. 54, 1865-1871 (1971).

[113] Walshs rules as the rule of the closed shell. Y. Takahata, G. W. Schnuelle, and R. G. Parr, J. Am. Chem. Soc. 93, 784-785 (1971).

[114] Vibrational potential functions for C02, OCS, HCN, and N20. J. E. Brown and R. G. Parr, J. Chem. Phys. 54, 3429-3438 (1971).

[115] Universal force constant relationships and a definition of atomic radius. A. G. Anderson and R. G. Parr, Chem. Phys. Lett. 10, 293-295 (1971).

[116] Development of the bond-charge model for vibrating diatomic molecules. G. Simons and R. G. Parr, J. Chem. Phys. 55, 4197-4202 (1971).

[117] Remarks. R. G. Parr, Aspects de la Chimie Quantique Contemporaire (Centre National dc la Recherche Scientifique, Paris, 1971)), pp. 35, 37, 225, and 255.

[118] Diatomic vibrational potential functions from integration of a Poisson equation. A. B. Anderson and R. G. Parr, J. Chem. Phys. 55, 5490-5493 (1971); Jbid., 56, 5204 (1972). [119] On the rules on Scheibe. K. Jug and R.G. Parr, Theoret. Chim. Acta 24, 147-151 (1972).

[120] Static charge distributions which generate exact potential curves for diatomic molecules. R. G. Paff, J. M. Finlan, and G. W. Schnuelle, Chem. Phys. Lett. 14, 72-73 (1972).

[121] Poisson equation for vibrational potentials of diatomic molecules. A. B. Anderson and R. G. Parr, Theoret. Chim. Acta. 26, 301-310 (1972).

[122] On the shapes and energetics of polyatomic molecules. G. W. Schnuelle and R. G. Parr, J. Am. Chem. Soc. 94, 8974-8993 (1972).

[123] A simple theory of the shapes of small molecules. R. G. Parr and 6. W. Schnuelle, Proceedings of the Fifth Jerusalem Symposium on Quantum Chemistry and Biochemistry (Academic Press, New York, 1973), pp. 737-745.

[124] Regional stationary principles and regional virial theorems. A. Mazziotti, R. G. Parr, and 6. Simons, J. Chem. Phys. 59, 939-942 (1973).

[125] Three-dimensional bond-charge models for potential curves of diatomic molecules. 6. A. Henderson and R. G. Parr, Theoret. Chim. Acta 31, 103-109 (1973).

[126] New alternative to the Dunham potential for diatomic molecules. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229-3234 (1973).

[127] Simple bond-charge model for bending force constants of linear symmetric triatomic molecules. N. K. Ray and R. G. Parr, J. Chem. Phys. 59, 3934-3936 (1973).

[128] Variation-perturbation treatment of the molecular interaction energy in H2. 1. -5. Nec, R. G. Parr, and 5. Y. Chang, J. Chem. Phys. 59, 4911-4914 (1973).

[1291 Discussion remarks. R. G. Parr, Proceedings of the Robert A. Welch Foundation Conferences on Chemical Research XVI. Theoretical Chemistry (Houston, Texas, 1973), pp. 32, 37, 40, and 56-57.

[130] The scientific contributions of 5. E Boys. R. G. Parr, Int. J. Quantum Chem. Symp. 7, 123-126 (1973).

[131] Three methods to look at Walsh-type diagrams including nuclear repulsions. Y. Takahata and R. G. Parr, Bull. Chem. Soc. JaParr 47(6), 1380-1386 (1974).

[132] Concerning atomic radii. 1. H. Dunbar, R. G. Parr, and R. G. A. R. Maclagan, J. Mol. Struct. 23, 121-129 (1974).

[133] Some new energy formulas for atoms and molecules. P. Politzer and R. G. Parr, J. Chem. Phys. 61, 4258-4262 (1974).

[134] Calculation of ionization potentials from density matrices and natural functions, and thc long-range behavior of natural orbitals and electron density. M. Monell, R. G. Parr, and M. Lcvy, J. Chem. Phys. 62, 549-554 (1975).

[135] The description of molecular structure. R. G. Parr, Proc. Natl. Acad. Sci. USA 72, 763-77 1 (1975). [136] Method for direct determination of localized orbitals. M. Levy, T. -5. Nec, and R. G. Parr, J. Chem. Phys. 63, 316-318 (1975).

[137] Variational principles which arc functionals of clectron dcnsity. H. Nakatsuji and R. G. Parr, J. Chem. Phys. 63, 1112-1117 (1975).

[138] Direct determination of the rotational banier in ethane using pcrturbation theory. T. -5. Nec, R. G. Parr, and R. J. Bartlett, J. Chem. Phys. 64, 2216-2225 (1976).

[139] Long-range behavior of natural orbitals and electron density. M. Lcvy and R. G. Parr, J. Chem. Phys. 64, 2707-2708 (1976).

[140] Separation of core and valence regions in atoms. P. Politzer and R. G. Parr, J. Chem. Phys. 64, 4634-4637 (1976).

[141] Gradient exParrsion of the atomic kinetic energy functional. W. -P. Wang, R. G. Parr, D. R. Murphy, and 6. A. Henderson, Chem. Phys. Lett. 43, 409-412 (1976).

[142] The New World of Quantum Chemistry. B. Pullman and R. G. Parr, Eds. (Reidel Publishing Co., Dordrecht, 1976).

[143] Discontinuous approximate molecular electronic wavefunctions. E. W. Stuebing, J. H. Weare, and R.G. Parr, Int. J. Quantum Chem. 11, 81-102 (1977).

[144] Statistical atomic models with piecewise exponentially decaying electron densities. W. -P. Wang and R.G. Paff, Phys. Rev. A16, 891-902 (1977).

[145] Use of the virial theorem in construction of potential energy functions for diatomic molecules. R. Nalewajski and R. G. Parr, J. Chem. Phys. 67, 1324-1334 (1977).

[146] Erich Huckel and Friedrich Hund-Pioneers in quantum chemistry. R. G. Parr, Int. J. Quantum Chem. Symp. 11, 29-37 (1977).

[147] Polyatomic force constants from charge densities and field gradients. R. J. Bartlett and R. G. Parr, J. Chem. Phys. 67, 5828-5837 (1977).

[148] Two parameter statistical model for atoms. J. L. Gazquez and R. G. Parr, J. Chem. Phys. 68, 2323- 2326 (1978).

[149] Simple electrostatic models for vibrating triatomic molecules and triatomic ions. J. L. Gazquez, N. K. Ray, and R. G. Parr, Theoret. Chim. Acta 49, 1-11 (1978).

[150] Electronegativity- the density functional viewpoint. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801-3807 (1978).

[151] Simple molecular orbital treatment of diatomic force constants. M. C. Zerner and R. G. Parr, J. Chem. Phys. 69, 3858-3867 (1978).

[152] Elementary properties of an energy functional of the first-order reduced density matrix. R. A. Donnelly and R. G. Parr, J. Chem. Phys. 69, 443 1-4439 (1978).

[153] Gradient exParrsion of the kinetic energy density functional: local behavior of the kinetic energy W density. D. R. Murphy and R. G. Parr, Chem. Phys. Letters 60, 377-379 (1979).

[154] Studies of electronegativity equalization. N. K. Ray, L. Samuels, and R. G. Parr, J. Chem. Phys. 70, 3680-3684 (1979).

[155] Local density functional theory of atoms and molecules. R. G. Parr, 5. R. Gadre, and L. J. Bartolotti, Proc. Natl. Acad. Sci. USA 76, 2522-2526 (1979).

[156] Universal dissociation energy relationships for diatomic molecules. J. L. Gazquez and R. G. Parr, Chem. Phys. Lett. 66, 419-422 (1979).

[157] Estimates of helium s-limit energies. G. 0. Morrell and R. G. Parr, J. Chem. Phys. 71, 4139-4141 (1979).

[158] On the basic homogeneity characteristic of atomic and molecular electronic energies. R. G. Parr and S.R. Gadre, J. Chem. Phys. 72, 3669-3673 (1980).

[159] On the quantum-mechanical kinetic energy as a measure of the information in a distribution. S. B. Sears, R. G. Parr, and U. Dinur, Israel J. Chem. 19, 165-173 (1980).

[160] The concept of pressure in density functional theory. R. G. Parr and J. Bartolotti, J. Chem. Phys. 72, 1593-1596 (1980).

[161] Electronegativity of the elements from simple a theory. R. G. Parr. L. J. Bartolotti, and S. R. Gadre, J. Am. Chem. Soc. 102, 2945-2948 (1980).

[162] Density functional theory of atoms and molecules. R. G. Parr, Horizons of Quantum Chemistry (D. Reidel, Dordrecht, 1980), pp. 5-15.

[163] Chemical potential, Teller's theorem and scaling of atomic and molecular energies. N. H. March and R. G. Parr, Proc. Natl. Acad. Sci. USA 77, 6285-6288 (1980).

[164] Diamagnetic shieldings of atoms in molecules and their relation to electronegativity. N. K. Ray and R. G. Parr, J. Chem. Phys. 73, 1334-1339 (1980).

[165] An atomic kinetic energy functional with full Weizsacker correction. P. K. Acharya, L. J. Bartolotti, S. B. Sears, and R. G. Parr, Proc. Natl. Acad. Sci. USA 77, 6978-6982 (1980).

[166] The bare-nuclear potential as harbinger for the electron density in a molecule. R. G. Parr and A. Berk, Chemical Applications of Atomic and Molecular Electrostatic Potentials, P. Politzer and D. G. Truhlar, Eds. (Plenum Press, New York, 1981), pp. 5 1-62.

[167] Conceming the chemical potential of few-electron systems. J. Katriel, R. G. Parr, and M. R. Nyden, J. Chem. Phys. 74, 2397-2401 (1981).

[168] Circulant orbitals for atoms and molecules. R. G. Parr and M. -B. Chen, Proc. Natl. Acad. Sci. USA 78, 1323-1326 (1981).

[169] Gradient exParrsion of the classical Coulomb energy of an atomic charge distribution. L. J. Bartolotti and R.G. Parr, J. Chem. Phys. 75, 4553-4555 (1981).

[170] R. G. Parr, and J. F. Mucci, Proc. Natl. Acad. Sei. USA 78, 5942-5945 (1981).

[171] Non-born-Oppenheimer density fünctional theory of molecular systems. R. F. Capitani, R. F. Nalewajski, and R. G. Parr, J. Chem. Phys. 76, 568-573 (1982).

[172] Circulant orbitals and the electron-correlation problem. R. Pauncz, M. -B. Chen, and R. G. Parr, Proc. Natl. Acad. Sci. USA 79, 705-709 (1982).

[173] On the geometric mean principle for electronegativity equalization. R. G. Parr and L. J. Bartolotti, J. Am. Chem. Soc. 104, 3801-3803 (1982).

[174] Legendre transforms and Maxwell relations in density functional theory. R. F. Nalewajski and R. G. Parr, J. Chem. Phys. 77, 399-407 (1982).

[175] Density functional theory. R. G. Parr, Electron Distributions and the Chemical Bond, M. B. Hall and P. Coppens, Eds. (Plenum Press, New York, 1982), pp. 95-100.

[176] Book review: Quantum Chemistry Symposium No. 14, 1980 (Proceedings of the International Symposium on Atomic, Molecular and Solid-State Theory, Collision Phenomena, Quantum Statistics and Computational Methods), P. -0. Löwdin and Y. Ohrn, Eds. R. G. Parr, J. Am. Chem. Soc. 104, 6481 (1982).

[177] Density-functional theory for fractional particle number: derivative discontinuities of the energy. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691-1694 (1982).

[178] Restatement of conventional electronic wavefunction determination as a density functional procedure. M. R. Nyden and R. G. Parr, J. Chem. Phys. 78, 4044-4047 (1983).

[179] Some remarks on the density functional theory of few-electron systems. R. G. Parr and L. J. Bartolotti, J. Phys. Chem. 87, 2810-2815 (1983).

[180] Density functional theory. R. G. Parr, Ann. Rev. Phys. Chem. 34, 63 1-656 (1983).

[181] Relationships between atomic chemical potentials, electrostatic potentials, and covalent radii. P. Politzer, R. G. Parr, and D. R. Murphy, J. Chem. Phys. 79, 3859-3861 (1983).

[182] Absolute hardness: comParrion parameter to absolute electronegativity. R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512-7516 (1983).

[183] Aspects of density fünctional theory. R. G. Parr, Local Density Approximations in Quantum Chemistry and Solid State Physics, J. P. Dahl and J. Avery, Eds. (Plenum Press, New York, 1984), pp. 21-31.

[184] Density functional approach to the frontier-electron theory of chemical reactivity. R. G. Parr and W. Yang, J. Am. Chem. Soc. 106, 4049-4050 (1984).

[185] Remarks on the concept of an atom in a molecule and on charge transfer between atoms on molecule formation. R. G. Parr, Int. J. Quantum Chem. 26, 687-692 (1984).

[186] Electron density, Kohn-Sham frontier orbitals and Fukui functions. W. Yang, R. G. Parr, and R. Pucci, J. Chem. Phys. 81, 2862-2863 (1984).

[187] Transcription of ground-state density functional theory into a local thermodynamics. 5. K. Ghosh, M. Berkowitz, and R. G. Parr, Proc. Natl. Acad. Sci. USA 81, 8028-803 1 (1984).

[188] A constant-denominator perturbation theory using circulant orbitals. M. -B. Chen and R. G. Parr, Int. J. Quantum Chem. 27, 731-741 (1985).

[189] Possible universal scaling properties of potential energy curves for diatomic molecules. J. L. Graves and R. G. Parr, Phys. Rev. A. 31, 1-4 (1985).

[190] Electronegativity and hardness as coordinates in structure stability diagrams. 5. Shankar and R. G. Parr, Proc. Natl. Acad. Sci. USA 82, 264-266 (1985).

[191] Density-determined orthonormal orbital approach to atomic energy functionals. 5. K. Ghosh and R.G. Parr, J. Chem. Phys. 82, 3307-3315 (1985).

[192] Approximate determination of Wigner-Seitz radii from free atom wave functions. P. Politzer, R. G. Parr, and D. R. Murphy, Phys. Rev. B. 31, 6809-6810 (1985).

[193] A new functional with homogeneous coordinate scaling in density functional theory: F[p, XI. M. Levy, W. Yang, and R. G. Parr, J. Chem. Phys. 83, 2334-2336 (1985).

[194] Hardness, softness and the Fukui function in the electronic theory of metals and catalysis, W. Yang and R. G. Parr, Proc. Natl. Acad. Sei. USA 82, 6723-6726 (1985).

[195] Density functional theory in chemistry. R. G. Parr, Density Functional Methods in Physics, R. M. Dreizler and J. Da Providencia, Eds. (Plenum Press, New York, 1985), pp. 141-158.

[196] Book review: Conceptual Quantum Chemistry. Models and Applications. Special Subject issue of Croatia Chemica Acta 77, 765-1679 (1984), Z. B. Maksic, Ed. R. G. Parr, J. Am. Chem. Soc. 107, 6747 (1985).

[197] On the concept of local hardness in chemistry. M. Berkowitz, 5. K. Ghosh, and R. G. Parr, J. Am. Chem. Soc. 107, 6811-6814 (1985).

[198] The atom in a molecule: a wavefunction approach. J. Rychlewski and R. G. Parr, J. Chem. Phys. 84, 1696-1703 (1986).

[199] The atom in a molecule: a density matrix approach. L. Li and R. G. Parr, J. Chem. Phys. 84, 1704-1711 (1986).

[200] Thomas-Fermi theory for atomic systems. R. G. Parr and 5. K. Ghosh, Proc. Natl. Acad. Sci. USA 83, 3577-3579 (1986).

[201] Phase-space approach to the density functional calculation of Compton profiles of atoms and molecules. R. G. Parr, K. Rupnik, and 5. K. Ghosh, Phys. Rev. Lett. 56, 1555-1558 (1986).

[202] Phase-space approach to the exchange energy functional of density functional theory. S. K. Ghosh and R. G. Parr, Phys. Rev. A. 34, 785-791 (1986).

[203] Atoms in molecules: Reply to Bader's comment. R. G. Parr, J. Chem. Phys. 85, 3135 (1986).

[204] Various functionals for the kinetic energy density of an atom or molecule. W. Yang, R. G. Parr, and

C. Lee, Phys. Rev. A 34, 4586-4590 (1986).

[205] Improved Thomas-Fermi theory for atoms. 5. K. Ghosh and R. G. Parr, Density Matrices and Density Functionals, R. Erdahl and V. H. Smith, Jr., Eds., (D. Reidel, Dordrecht, 1987), pp. 663-676.

[206] Gaussian and other approximations to the first-order density matrix of electronic Systems, and the derivation of various local density functional theories. C. Lee and R. G. Parr, Phys. Rev. A 35, 2377-2383 (1987).

[207] New relation between hardness and compressibility of minerals. W. Yang, R. G. Parr, and L. Uytterhoeven, Phys. Chem. Minerals 15, 191-195 (1987).

[208] Toward a semiempirical density functional theory of chemical binding. 5. K. Ghosh and R. G. Parr, Theoret. Chim. Acta 72, 379-391 (1987).

[209] Development of the Colle-Salvetti conelation energy formula into a functional of the electron density. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785-789 (1988).

[210] Local softness and chemical reactivity in molecules CO, SCN and H2CO. C. Lee, W. Yang, and R. G. Parr, J. Mol. Struct. (THEOCHEM) 163, 305-3 13 (1988).

[211] Molecular hardness and softness, local hardness and softness, hardness and softness kernels, and relations among these quantities. M. Berkowitz and R. G. Parr, J. Chem. Phys. 88, 2554-2557 (1988).

[212] Derivation of a local formula for electron-electron repulsion energy. R. G. Parr, J. Phys. Chem. 92, 3060-3061 (1988).

[213] Thomas-Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: a possible link to local density functional theory. L. 1 Bartolotti, R. G. Parr, and Y. Tal, Int. J. Quantum Chem., 34, 509-515 (1988).

[214] Absolute hardness as a measure of aromaticity. Z. Zhou, R. G. Parr, and J. F. Garst, Tetrahedron Lett. 29, 4843-4846 (1988).

[215] R. G. Parr and W. Yang. Density-Functional Theory of Atoms and Molecules. (Oxford University Press, Oxford, 1989).

[216] New measures of aromaticity: absolute hardness and relative hardness. Z. Zhou and R. G. Parr, J. Am. Chem. Soc., 111, 7371.17379 (1989).


Received June 26, 1989

Accepted for publication August 21, 1989

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