대한화학회지 (Journal of the Korean Chemical Society)

  • 제29권1호
  • /
  • Pages.3-8
  • /
  • 1985
  • /
  • 1017-2548(pISSN)
  • /
  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
권호 표지

분자의 전기음성도에 관한 이론적 고찰

On the Electronegativity of Molecule

  • 김호징 (서울대학교 자연과학대학 화학과) ;
  • 김종현 (서울대학교 자연과학대학 화학과)
  • Ho Jing Kim (Department of Chemistry, Seoul National University) ;
  • Jong Hyun Kim (Department of Chemistry, Seoul National University)
  • 발행 : 1985.02.20
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초록

Density functional theory에서의 전기음성도의 정의에 의해 전기음성도를 가전자(valence electron)만을 고려하여 구하였다. 전기음성도는 Hartree-Fock의 궤도 에너지(orbital energy)로 표시되는데 이로부터 구한 분자의 전기음성도 값은 다른 값들과 좋은 상관관계(correlation)를 보여준다. 또한 분자를 형성할 때 Sanderson의 법칙(electronegativity equalization principle)이 만족됨을 보였다.

Molecular electronegativity (EN) values are calculated employing the density functional definition of EN: the negative of the chemical potential in the density functional theory. Calculations are limited to the use of valence electrons (valence electron approximation). Our formula for the EN is given in terms of Hartree-Fock(HF) orbital energies. Resulting EN values for molecules as well as atoms exhibit a remarkable correlation with other existing scales. For molecules, we have achieved electronegativity equalization principle (Sanderson's principle).

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