대한화학회지 (Journal of the Korean Chemical Society)

  • 제16권4호
  • /
  • Pages.214-218
  • /
  • 1972
  • /
  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

일점전개함수에 의한 Heteronuclear Diatomic Molecules의 Force Constants의 계산. Ⅰ. Quadratic Force Constants

Calculation of the Force Constants of Heteronuclear Diatomic Molecules by Use of One Center Function. Ⅰ. Quadratic Force Constants

  • 김호징 (서울대학교 문리과대학 화학과) ;
  • 김희준 (서울대학교 문리과대학 화학과)
  • Kim Hojing (Department of Chemistry, College of Liberal Arts and Sciences, Seoul National University) ;
  • Kim Hie-Joon (Department of Chemistry, College of Liberal Arts and Sciences, Seoul National University)
  • 발행 : 1972.08.30
PDF 다운로드
⟨ 이전 논문 다음 논문 ⟩

초록

The quadratic force constants of heteronuclear diatomic molecules, LiH, BeH, BH, CH, NH and OH are evaluated by use of the one center function of Bishop et. al. The master formula on which the computation is based was suggested by the previous work of one of the present authors. The results are in good agreement with the experimental values. It is found that around the nucleus of the atom located in the close vicinity of the expansion center of the one center function, the electronic distribution is relatively unrealistic, and the suggested formula would lead an erroneous result when one takes the origin of variables of $P_2(cos{\theta})/r_3$ at the atomic nucleus.

키워드

참고문헌

  1. Mol. Phys. v.7 D. M. Bishop;J. R. Hoyland
  2. J. Chem. Phys. v.49 H. Kim;R. G. Parr
  3. Proc. Cambridge Phil. Soc. v.54 W. Byers Brown
  4. Einfuhrung in die Quantenchemie H. Hellmann
  5. Phys. Rev. v.56 R. P. Feynman
  6. J. Chem. Phys. v.19 T. Berlin
  7. J. Chem. Phys. v.38 L. Salem
  8. J. Chem. Phys. v.44 R. H. Schwendeman
  9. J. Chem. Phys. v.33 W. L. Clinton
  10. J. Chem. Phys. v.36 W. L. Clinton
  11. J. Chem. Phys. v.38 W. L. Clinton
  12. J. Chem. Phys. v.48 H. Kim
  13. J. Korean Chem. Soc. v.14 H. Kim;U. Cho;S. Choi
  14. J. Chem. Phys. v.48 H. Kim
  15. Phys. Rev. v.97 P. O. Lowdin
  16. J. Chem. Phys. v.37 R. M. Pitzer;C. W. Kern;W. N. Lipscomb
  17. Math. Compt. v.15 H. Werner;R. Collinge
  18. Higher Transcendental Functions v.1 H. Bateman