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

doi:10.1002/jcc.540040209

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 journal › Article › peer-review

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 language	English
Pages (from-to)	175-180
Number of pages	6
Journal	Journal of Computational Chemistry
Volume	4
Issue number	2
DOIs	https://doi.org/10.1002/jcc.540040209
Publication status	Published - 1983
Externally published	Yes

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

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.",

author = "Murthy, {A. S N} and Shoba Ranganathan",

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T1 - The use of CNDO/force and compliance constant methods in evaluating quadratic potential functions of carbonyl and formyl fluorides

AU - Murthy, A. S N

AU - Ranganathan, Shoba

PY - 1983

Y1 - 1983

N2 - 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.

AB - 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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U2 - 10.1002/jcc.540040209

DO - 10.1002/jcc.540040209

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VL - 4

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EP - 180

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

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ER -

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

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