Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Application of the Expansion Method for Spherical Harmonics for Computation of Overlap Integrals in Molecular System

분자계의 Overlap Integral의 계산의 Spherical Harmonics 전개방법의 응용

  • Sangwoon Ahn (Department of Physical Chemistry, University of New South Wales)
  • 안상운 (호주 New South Wales 대학교 물리화학과)
  • Published : 1978.06.30
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Abstract

Slater type orbitals, located at two different points A and B, are expressed in a common coordinate system by expanding the spherical harmonics and the radial part of these orbitals in terms of the reference point A. Master formulas for two center overlap integrals are derived, using the general expansion formulas of slater type atomic orbitals. Two center overlap integrals for $CH_4,\;H_2O,\;NH_3,\;C_2H_6\;and\;PH_3$molecules are evaluated, using master formulas for two center overlap integrals. The results are in agreement with those of two center overlap integrals of Mulliken.

두점 A와 B에 위치한 Slater원자궤도함수의 spherical harmonics부와 지름부를 기준점 A를 중심으로 전개하여 공통좌표상에 기술하였다. 이 Slater 원자궤도함수의 전개식을 사용하여 two center overlap integral의 기본식을 유도하였으며 이 기본식을 이용하여 $CH_4,\;H_2O,\;NH_3,\;C_2H_6$ 및 $PH_3$ 분자의 two center overlap integral을 계산하였을 때 이 값이 Mulliken의 값과 일치하였다.

Keywords

References

  1. Phys. Revs. v.36 C. J. Slater
  2. Phys. Revs. v.36 C. Zener
  3. Intraduction to Appliedquenfum Chemistry S. P. McGlynn;L. C. Vanquickenborne;M. Kinoshita;D. G. Carroll
  4. J. Chem. Phys. v.17 R. S. Mulliken;C. A. Rieke;D. Orloff;H. Orloff
  5. J. Chem. Phys. v.21 H. H. Jaffe
  6. J. Chem. Phys. v.28 L. Leifer;F. A. Cotton;J. R. Leto
  7. Mol. Phys. v.5 A. Loftus
  8. Mol. Phys. v.31 J. R. Macdonald;R. M. Golding
  9. Nuclear Phys. v.13 M. Moshinsky
  10. Proc. Roy. Soc. L. Stubbs;R.M. Golding
  11. Honor degree, University of New South Wales L. Stubbs
  12. Mathematical Handbook M. R. Spiegel
  13. Angular Momentum Quantum Mechanics A.R. Edmond
  14. The 3-j and 6-j Symbols M. Rotenbeg
  15. J. Amer. Chem. Soc. v.88 W.E. Palke;W.N. Lipscomb
  16. Interatomic Distances Special Publication 11 L.F. Sutton
  17. J. Chem. Phys. v.46 D.B. Boyd;W.N.Lipscomb
  18. Intraduction to Appliedquenfum Chemistry S. P. McGlynn;L. C. Vanquickenborne;M. Kinoshita;D. G. Carroll
  19. Inorg. Chem. v.3 H. D. Bedon;S. M. Hornar;S. Y. Tyree, Jr.
  20. Molecul orbital Theory C.J. Ballhansen;H.B. Gray
  21. Ph. D. University of N.S.W S. Ahn
  22. Progress of Chem. And Chem. Industry v.17 S. Ahn