Shelter Island Conference 1951 - Courtesy K. Ohno

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                                     CONTENTS


   Foreword ........................................................................    1
   Summary of Conference on Quantum-Mechanical Methods in Valence Theory ...........    2
   Robert G. Parr and Bryce L. Crawford, Jr.
         
         
                          ATOMIC AND MOLECULAR PROBLEMS

   
   1. Atomic Term Values and Intervals ..............................................   9
      C. W. Ufford

   2. On the Polarizability of the Hydrogen Molecule ................................  10
      Masao Kotani

   3. Interaction of pi-Electrons in the Acetylene Molecule .........................  11
      K. Hijikata, T. Nakamura, K. Ohno, and M. Kotani

   4. On the Distribution of Charge in the CO Bond of CO2 ...........................  13
      Harrison Shull
     4a. Discussion by C. A. Coulson ................................................  19
     4b. Discussion by L. E. Sutton .................................................  20
     4c. Reply by H. Shull ..........................................................  20
         
   5. Transition Probabilities III. Dipole Velocity Computations for C2
      and N2+. The question of Degree of Hybridization ..............................  21
      Harrison Shull

   6. The Effect of Variation of Z upon the Theoretically Computed
      Energy Levels of Benzene ......................................................  32
      Harrison Shull and Frank 0. Ellison
         
   7. Some Comments on the London -Brooke Treatment of Diamagnetic Anisotropy .......  33
      G. W. Wheland and Sheldon L. Matlow
     7a. Discussion by C. A. Coulson ................................................  41

   8. Rotation Around the Ph-Ph Bond in Diphenyl ....................................  42
       C. A. Coulson

   9. Work on Molecular Orbitals at the Catholic University of America since 1949 ...  43
      Karl F. Herzfeld and Virginia Griffing

  10. Quantenmechanische Rechnungen zur chemischen Bindung ..........................  45
       Hermann-Josef Kopineck
         

         
                     THE LINK WITH CHEMICAL VALENCE CONCEPTS


  11. The Spatial Correlation of Electrons in Molecules .............................  53
       J. E. Lennard-Jones
         
         
  12. On the Concept of Binding .....................................................  62
      T. H. Berlin

  13. Magic Formula, Structure of Bond Energies, and Isovalent Hybridization ........  63
      Robert S. Mulliken

  14. Two Notes on the Concept of Bond Order ........................................  66
      C. A. Coulson

  15. Comments on the Meaning of Bond Orders and on Coulson’s "Two Notes" ...........  67
      Robert S. Mulliken

  16. Pi-Electrons and sigma-Electrons ..............................................  69
      C. A. Coulson, N. H. March, and S. Altmann

  17. How Much Hybridization? .......................................................  76
      Robert S. Mulliken

  18. DipoLe Moments, Transition Moments, and Atomic Charges in Molecular
      Orbital Theory, Including the Configuration Interaction .......................  77
      R. Daudel, A. La Forgue, C. Sandorfy

  19. Reaction Rates and Molecular Structure ........................................  79
      Henry Eyring



                 INTERMOLECULAR AND NONBONDED INTERATOMIC FORCES


  20. Intermolecular Forces .........................................................  85                      
      J. 0. Hirschfelder
     20a. Discussion by Robert S. Mulliken ..........................................  85

  21. Intermolecular Forces in Helium ...............................................  86
      H. Margenau

  22. On a Possible Method for Estimating the Repulsive
      Potential between Closed Shells ...............................................  87
      H. Margenau and M. Karnaugh

  23. Note on the Calculation of Exchange Forces ....................................  88
      H. Margenau

  24. Long Range Forces between Large Molecules.
      Part I - Chain Molecules ......................................................  91
      C. A. Coulson and P. L. Davies

  25. The Interaction of Electron Donors and Acceptors .............................. 108
      Robert S. Mulliken

  26. Intermolecular Forces as Revealed by Line Breadths in Microwave Spectra ....... 117
      J. H. Van Vleck



                      TRANSCENDING THE PRIMITIVE APPROXIMATIONS



  27. Determinantal Wave Functions and Magnetic Problems ............................ 121
      J. C. Slater

  28. Superposition of Configurations: The Helium Atom .............................. 127
      G. Russell Taylor and Robert G. Parr

  29. Chemical Valence Forces and Binding Energy Calculations ....................... 133
      Charles P. Mueller and Henry Eyring

  30. "Best Orbital" for the Hydrogen Molecule ...................................... 139
      Masao Kotani

  31. The Spatial Correlation of Electrons in Atoms and Molecules II ................ 146
      J. E. Lennard-Jones

  32. A Comparative Summary of Approximate Ground State Wave
      Functions of Helium Atom and Hydrogen Molecule ................................ 151
      Robert S. Mulliken

  33. Investigation of the Approximation of the Method of the Electron
      Pair Bond, with Application to the Water Molecule ............................. 157
      Masao Kotani

  34. On the Electronic Structure of the Methyl Radical CH3 ......................... 161
      Takashi Ito and Klmio Ohno

  35. Atoms in Molecules and Crystals ............................................... 163
      William Moffitt
     35a. Discussion by C. A. Coulson ............................................... 181
     35b. Discussion by J. C. Slater ................................................ 182  




                             MATHEMATICAL DEVELOPMENTS



  36. Remarks on Self-Consistent Molecular Orbitals ................................. 185
      J. C. Slater

  37. Wave Functions with IBM Equipment ............................................. 186
      Louis C. Green

  38. On the Methods of Numerical Integration Used in
      Determining Self-Consistent Fields ............................................ 187
      Per-Olov Löwdin

  39. Charge Distributions of Zero Net Charge ....................................... 195
      I.E. Mayer

  40. Use of the Density Matrix in Calculations of Interaction Energies ............. 196
      I.E. Mayer
  

       
                               INTEGRALS



  41. Projects on Molecular Integral Calculations at the
      Theoretical Chemistry Department, Cambridge ................................... 201
      S. F. Boys

  42. Work on Integrals at the Catholic University of America Since 1949 ............ 202
      Karl F. Herzfeld and Virginia Griffing

  43. The Evaluation and Tabulation of Two-Center Integrals
      Useful in Calculations on Molecular Structure .................................. 205
      C. C. J. Roothaan and K. Rüdenberg

  44. Report on the Activities on the Calculations of Molecular Integrals in Japan ... 208
      Masao Kotani

  45. Report on a Post-Conference Discussion on Integrals
      Held at the Hotel New Yorker, September 11, 1951 ............................... 211
      Harrison Shull

  46. Some Comments on the Methods for Evaluating Molecular Integrals ................ 212
      M.P. Barnett and C. A. Coulson

  47. Austausch- und andere Zweizentrenintegrale mit 2s- und 2p-Funktionen ........... 218
      Hermann-Iosef Kopineck

  48. Zweizentrenintegrale mit 2s- und 2p-Funktionen II. Ionenintegrale .............. 230
      Hermann-Iosef Kopineck

  49. The Evaluation of Unit Molecular Integrals ..................................... 237
      C. A. Coulson and M. P. Barnett

  50. On the Calculation of Certain Integrals Occurring in the Theory of
      Molecules, Especially Three-Center and Four-Center Integrals ................... 272
      Stig 0. Lundqvist and Per-Olov Löwdin

  51. On the Three- and Four-Center Integrals in Molecular Quantum Mechanics ......... 280
      Klaus Rüdenberg

  52. Bipolar Expansion of Coulombic Potentials ...................................... 281
      Robert J. Buehler and J. 0. Hirschfelder
     52a. Addenda .................................................................... 287

  53. A Method for Estimating Coulomb-Exchange Integrals over
      LCAO MO’s in Aromatic Molecules ................................................ 288
      Robert G. Parr


  Index to Contributors .............................................................. 290