Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds: Discussion and some calculational examples

Mark A Ratner, John R. Sabin

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.

Original languageEnglish
Pages (from-to)3954-3960
Number of pages7
JournalJournal of the American Chemical Society
Volume99
Issue number12
Publication statusPublished - 1977

ASJC Scopus subject areas

  • Chemistry(all)

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