Compliant fields for water, ammonia and methane

A. S N Murthy; Shoba Ranganathan

doi:10.1016/0166-1280(83)80001-3

Compliant fields for water, ammonia and methane

A. S N Murthy^*, Shoba Ranganathan

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

An approximate and economical method has been developed to derive the quadratic potential functions using a combination of the CNDO/Force method and the compliance constant approach. This new approach has been used to determine the force constants and harmonic vibrational frequencies for the normal and isotopic species of water, ammonia and methane. The results are expressed in terms of internal valence compliance constants.

Original language	English
Pages (from-to)	1-8
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	104
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(83)80001-3
Publication status	Published - 1983
Externally published	Yes

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10.1016/0166-1280(83)80001-3

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title = "Compliant fields for water, ammonia and methane",

abstract = "An approximate and economical method has been developed to derive the quadratic potential functions using a combination of the CNDO/Force method and the compliance constant approach. This new approach has been used to determine the force constants and harmonic vibrational frequencies for the normal and isotopic species of water, ammonia and methane. The results are expressed in terms of internal valence compliance constants.",

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

year = "1983",

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T1 - Compliant fields for water, ammonia and methane

AU - Murthy, A. S N

AU - Ranganathan, Shoba

PY - 1983

Y1 - 1983

N2 - An approximate and economical method has been developed to derive the quadratic potential functions using a combination of the CNDO/Force method and the compliance constant approach. This new approach has been used to determine the force constants and harmonic vibrational frequencies for the normal and isotopic species of water, ammonia and methane. The results are expressed in terms of internal valence compliance constants.

AB - An approximate and economical method has been developed to derive the quadratic potential functions using a combination of the CNDO/Force method and the compliance constant approach. This new approach has been used to determine the force constants and harmonic vibrational frequencies for the normal and isotopic species of water, ammonia and methane. The results are expressed in terms of internal valence compliance constants.

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U2 - 10.1016/0166-1280(83)80001-3

DO - 10.1016/0166-1280(83)80001-3

M3 - Article

AN - SCOPUS:48749147880

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SP - 1

EP - 8

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

SN - 0166-1280

IS - 1-2

ER -

Compliant fields for water, ammonia and methane

Abstract

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