대한화학회지 (Journal of the Korean Chemical Society)

  • 제22권6호
  • /
  • Pages.357-364
  • /
  • 1978
  • /
  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

Spherical Harmonics의 전개방법에 의한 간단한 분자의 쌍극자모멘트의 계산

Calculation of the Dipole Moments for Simple Molecules by the Expansion Method for Spherical Harmonics

  • 안상운 (전북대학교 문리과대학 화학과) ;
  • 박병빈 (호주 New South Wales 대학교 물리화학과)
  • Ahn Sang Woon (Department of Chemistry, Jeonbug National University) ;
  • Park, Byeong Bin (Department of Physical Chemistry, University of New South Wales, Department of Chemistry, Won-Kwang University)
  • 발행 : 1978.12.30
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초록

Spherical harmonics의 전개방법에 의하여 쌍극자모멘트의 행렬요소를 계산하는 방법을 사용하여 $NH_3$, HF, CO, HCHO, HCN, PO, $PO^-\;및\;H_2O$분자의 쌍극자모멘트를 계산하였다. 이 방법에 의하여 계산한 쌍극자모멘트의 값이 다른 방법의 값보다 실험치에 가까웠다.

The dipole moments for $NH_3$, HF, CO, HCHO, HCN, PO, $PO^-\;and\;H_2O$ molecules are calculated, using the method for evaluation of the dipole moment matrix elements by the expansion method for spherical harmonics. The calculated dipole moments in this work are closer to the experimental values than those of the other work.

키워드

참고문헌

  1. Phys. Chem. v.IV A. D. Buckingum
  2. J. Chem. Phys. v.30 A. M. Karo;A. R. Ollson
  3. J. Chem. Phys. v.26 W. C. Hamilton
  4. J. Chem. Phys. v.31 A. M. Karo;L. C. Allen
  5. Theoret. Chim. Act. v.5 E. Gey
  6. Phys. Chem. v.IV A. D. Buckingum
  7. Z. Naturforach v.22A A. Schweig
  8. Theoret. Chim. Act.(Berlin) J.M. Sichel;M.A. Whitehead
  9. J. Chem. Phys. v.44 J. A. Pople;G. A. segal
  10. Introduction to Applied Quantum Chemistry S. P. McGlynn(et al.)
  11. Approximate Molecular Orbital Theory J. A. Pople;O. L. Bereridge
  12. J. Chem. Phys. v.23 R. S. Mulliken
  13. J. Chem. Phys. v.30 A. M. karo
  14. Elementary Quantum Chem. F.L. Pillar
  15. Molecular Phys. v.12 R.N. Dixon
  16. J. Chem. Phys. v.43 J.A. Pople(et al.)
  17. Theoret. Chim. Act.(Berlin) v.31 K. Jug
  18. Theoret. Chim. Act.(Berlin) v.39 K. Jug
  19. J. Amer. Chem. Soc. v.88 R. F. W. Bafer;W. H. Hanneker
  20. J. Amer. Chem. Soc. v.98 R.L. Matcha;S.C. King Jr.
  21. J. Amer. Chem. Soc. v.98 R.L. Matcha;S.C. King Jr.
  22. J. Korean Chem. Soc. S. Ahn
  23. J. Korean Chem. Soc. S. Ahn
  24. J. Chem. Phys. v.26 H. Kaplan
  25. J. Chem. Phys. v.37 S. Drago;B. J. Ransil
  26. Rev. Mod. Phys. v.32 B.J. Ransil
  27. J. Chem. Phys. v.45 M. D. Newton;W. E. Palke
  28. J. Amer. Chem. Soc. v.88 W.E. Palke;W.N. Lipscomb
  29. J. Chem. Phys. v.46 D.B. Boyd;W.N. Lipscomb
  30. J. Chem. Phys. v.21 F.O. Ellison;H. Shull
  31. Trans Faraday Soc. v.49 C. Sahni
  32. Rev. Modern Phys. v.32 J. M. Foster;S. F. Boys
  33. J. Chem. Phys. v.20 M. Wolfsberg;L. Helmholtz
  34. Trans. Faraday Soc. v.62 R.C. Sahni;C.D. Sahni;C.D. Buddle;B.C. Sawhney
  35. Trans. Faraday Soc. v.63 R.C. Sahni;B.C. Sawhney
  36. J. Chens. Phys. v.58 P. R. Certain
  37. J. Chem. Phys. v.43 W. Huo