Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions - Part II. Preliminary investigations on formyl fluoride

I. G. Csizmadia, M. C. Harrison, B. T. Sutcliffe

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20 Citations (Scopus)

Abstract

Non-empirical molecular quantum chemical calculations were performed on formyl fluoride (HCOF) in the LCAO-MO-SCF framework using Gaussian type functions as atomic orbitals. In the first half of this paper a quantitative correlation has been established between some of the calculable molecular properties of HCOF and the size of the basis set used. It is hoped that the basic conclusions are general enough to be applicable to calculations of similar type on different molecules. The second part consists of a preliminary SCF study of HCOF in its electronic ground state.

Original languageEnglish
Pages (from-to)217-239
Number of pages23
JournalTheoretica chimica acta
Volume6
Issue number3
Publication statusPublished - Jun 1966

ASJC Scopus subject areas

  • Chiropractics

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