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Anharmonic force fields from ab initio calculations

✍ Scribed by D. Steele


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
387 KB
Volume
79
Category
Article
ISSN
0022-2860

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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. Res