Changes in molecular properties with changes in molecular geometry

A partitioning into electronic and nuclear components

John D. Goddard, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Most one-electron properties vary with changes in molecular conformation. Although the nuclear component remains constant for some of the one-electron property changes and thus the overall change depends only on the electronic change this result is not general. Often the change in the nuclear component dominates the overall change in a molecular property. An analysis of the changes in a number of one-electron properties with changes in molecular geometry in terms of the changes in the nuclear and the electronic components is presented. The inversion of ammonia and the torsion of ethane were chosen as important examples of conformational changes and the changes in molecular one-electron properties studied.

Original languageEnglish
Pages (from-to)293-303
Number of pages11
JournalTheoretica Chimica Acta
Volume44
Issue number3
DOIs
Publication statusPublished - Sep 1977

Fingerprint

molecular properties
Electrons
Geometry
geometry
electronics
electrons
Molecular Conformation
Ethane
Ammonia
ethane
Torsional stress
torsion
Conformations
ammonia
inversions

Keywords

  • Molecular one-electron properties, electronic and nuclear components of ∼

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Changes in molecular properties with changes in molecular geometry : A partitioning into electronic and nuclear components. / Goddard, John D.; Csizmadia, I.

In: Theoretica Chimica Acta, Vol. 44, No. 3, 09.1977, p. 293-303.

Research output: Contribution to journalArticle

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