Representation of molecules by atomic charges: A new population analysis

G. Tasi, I. Kiricsi, Horst Förster

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

For the calculation of atomic charges in molecules, a new fast procedure based on extended Mulliken population analysis is presented. The reliability of the new population analysis is tested within the AM1 approximation and the results are compared in detail with those obtained by different methods reported in the literature.

Original languageEnglish
Pages (from-to)371-379
Number of pages9
JournalJournal of Computational Chemistry
Volume13
Issue number3
DOIs
Publication statusPublished - 1992

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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