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

Murthy A. S. N. | Zendy; Ranganathan Shoba | Zendy

Premium

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.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research