Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Calculations of Polarizabilities by Integral Hellmann-Feynman Theorem

Integral Hellmann-Feynman Theorem에 의한 Polarizability의 평가

  • Kim, Ho-Jing (Department of Chemistry, College of Liberal Arts and Sciences, Seoul National University) ;
  • Cho, Ung-In (Department of Chemistry, College of Liberal Arts and Sciences, Seoul National University)
  • 김호징 (서울대학교 문리과대학 화학과) ;
  • 조웅인 (서울대학교 문리과대학 화학과)
  • Published : 19700300
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Abstract

The variational approach for the direct evaluation of the energy difference ${\Delta}$E is studied. The method is based on the differential equation corresponding to the integral Hellmann-Feynman formula. The ${\Delta}$E is given by the expectation value of the Hermitian operator which does not involve the 1/$r_{ij}$ term. Because of its variational nature of the method, the coupling problem of the differential equations which are encountered in perturbation treatment does not occur. The method is applied to the evaluation of the electric polarizabilities of the Helium isoelectronic series atoms. The result is in good agreement with the experiment. The method is compared with the recent works of Karplus et al.

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References

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