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Normal coordinate ab initio calculations of cubic anharmonicity constants

✍ Scribed by H.L. Sellers; J.F. Pinegar; Lothar Schäfer

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
434 KB
Volume
61
Category
Article
ISSN
0009-2614

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✦ Synopsis

A procedure is described to calculate cubic molecular anharmonicity constants by numerical dxfferentiatmn of ab initio forces in vibrational normal coordinate space. The method is sampler than comparable procedures and is useful in determining normal coordinnte anharmonicit) of isotopic species. Results for Hz0 and its isotopic homology are in e\cellent ageement with literature vaIues.

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