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The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides
Author(s) -
Murthy A. S. N.,
Ranganathan Shoba
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040209
Subject(s) - cndo/2 , force constant , constant (computer programming) , quadratic equation , scaling , matrix (chemical analysis) , computational chemistry , chemistry , mathematics , thermodynamics , mathematical analysis , molecule , physics , quantum mechanics , geometry , computer science , programming language , chromatography
CNDO/Force and compliance constant methods were applied to define general quadratic potential functions for F 2 CO 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.