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

A. S N Murthy; Shoba Ranganathan

doi:10.1002/qua.560270504

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

A. S N Murthy^*, Shoba Ranganathan

^*Corresponding author for this work

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

3 Citations (Scopus)

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.

Original language	English
Pages (from-to)	547-557
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	27
Issue number	5
DOIs	https://doi.org/10.1002/qua.560270504
Publication status	Published - 1985
Externally published	Yes

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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.",

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

year = "1985",

doi = "10.1002/qua.560270504",

language = "English",

volume = "27",

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journal = "International Journal of Quantum Chemistry",

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publisher = "John Wiley & Sons",

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T2 - Water dimer and formic acid dimer

AU - Murthy, A. S N

AU - Ranganathan, Shoba

PY - 1985

Y1 - 1985

N2 - 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.

AB - 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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U2 - 10.1002/qua.560270504

DO - 10.1002/qua.560270504

M3 - Article

AN - SCOPUS:84987142290

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VL - 27

SP - 547

EP - 557

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5

ER -

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

Abstract

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