Semiempirical calculations for interacting molecular systems. IV. Molecular electrostatic potentials for oxygen donors of electrons

L. Adamowicz, J. Sadlej

Research output: Contribution to journalArticle

Abstract

CNDO/2 model calculations were performed for the hydrogen bonding between the HF molecule and a series of different oxygen lone pair donors. The possibility to form one or two hydrogen bonds by two lone pairs of oxygen in H2O, CH3OH and (CH3)2O is discussed in terms of the molecular electrostatic potential in the outer molecular space. This technique is shown to be capable of explaining experimentally observed trends.

Original languageEnglish (US)
Pages (from-to)283-290
Number of pages8
JournalAdvances in Molecular Relaxation and Interaction Processes
Volume10
Issue number4
DOIs
StatePublished - Sep 1977
Externally publishedYes

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