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Analysis of the ab-initio force-fields of the polyatomic molecules followed by solution of the inverse spectral problem

✍ Scribed by V.P Baltakhinov; E.N Yurchenko; A.V Podosenin

Publisher: Elsevier Science
Year: 2000
Tongue: English
Weight: 63 KB
Volume: 158
Category: Article
ISSN: 1381-1169
DOI: 10.1016/s1381-1169(00)00112-6

No coin nor oath required. For personal study only.

✦ Synopsis

An effective technique of ab-initio force constant correction to fit theoretical vibrational frequencies to experimental ones Ž . was proposed. For CH X X s F,Cl, Br, I molecules, refined force constants were obtained and analyzed.

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