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

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)175-180
Number of pages6
JournalJournal of Computational Chemistry
Volume4
Issue number2
DOIs
Publication statusPublished - 1983
Externally publishedYes

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