On some ways of modifying semiempirical quantum chemical methods

G. M. Zhidomirov, Nurbosyn Zhanpeisov, I. L. Zilberberg, I. V. Yudanov

研究成果: Article査読

6 被引用数 (Scopus)

抄録

The problems of semiempirical quantum chemical calculations of (a) spin densities in paramagnetic organometallics, (b) hydrogen bonds, and (c) bond energies and the structure of transition-metal compounds are discussed. Some modifications of the existing semiempirical quantum chemical method are presented. An extended NDDO approximation has been developed. This scheme includes explicit symmetric orthogonalization of the core Hamiltonian and the use of Hellmann's effective core potential for core - electron interaction.

本文言語English
ページ(範囲)175-184
ページ数10
ジャーナルInternational Journal of Quantum Chemistry
58
2
DOI
出版ステータスPublished - 1996 1 1
外部発表はい

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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