Compliant fields for molecular interactions: Water dimer and formic acid dimer

A. S N Murthy, Shoba Ranganathan

Research output: Contribution to journalArticleResearchpeer-review

Abstract

The redundancy‐free internal valence compliance constants of open‐chain water dimer and formic acid cyclic dimer have been determined by the combined use of the CNDO/Force method and the compliance constant formalism. The final compliant fields of these dimers have been refined with the help of experimental frequency data.

LanguageEnglish
Pages547-557
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume27
Issue number5
DOIs
Publication statusPublished - 1985
Externally publishedYes

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formic acid
Molecular interactions
molecular interactions
Dimers
dimers
acids
Water
water
redundancy
Redundancy
formalism
valence

Cite this

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title = "Compliant fields for molecular interactions: Water dimer and formic acid dimer",
abstract = "The redundancy‐free internal valence compliance constants of open‐chain water dimer and formic acid cyclic dimer have been determined by the combined use of the CNDO/Force method and the compliance constant formalism. The final compliant fields of these dimers have been refined with the help of experimental frequency data.",
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Compliant fields for molecular interactions : Water dimer and formic acid dimer. / Murthy, A. S N; Ranganathan, Shoba.

In: International Journal of Quantum Chemistry, Vol. 27, No. 5, 1985, p. 547-557.

Research output: Contribution to journalArticleResearchpeer-review

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