The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides

A. S N Murthy, Shoba Ranganathan

Research output: Contribution to journalArticleResearchpeer-review

Abstract

CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F2CO and HCOF. A satisfactory set of compliants was obtained by suitably scaling down the stretching and stretch–stretch elements of the initial force constant matrix, evaluated by the CNDO/force approach, followed by fitting the compliants to available experimental data.

LanguageEnglish
Pages175-180
Number of pages6
JournalJournal of Computational Chemistry
Volume4
Issue number2
DOIs
Publication statusPublished - 1983
Externally publishedYes

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Potential Function
Quadratic Function
Fluorides
Compliance
Stretching
Stretch
Experimental Data
Scaling

Cite this

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abstract = "CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F2CO and HCOF. A satisfactory set of compliants was obtained by suitably scaling down the stretching and stretch–stretch elements of the initial force constant matrix, evaluated by the CNDO/force approach, followed by fitting the compliants to available experimental data.",
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The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides. / Murthy, A. S N; Ranganathan, Shoba.

In: Journal of Computational Chemistry, Vol. 4, No. 2, 1983, p. 175-180.

Research output: Contribution to journalArticleResearchpeer-review

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