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Calculation of anharmonic force constants

✍ Scribed by N. Neto

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
507 KB
Volume
108
Category
Article
ISSN
0301-0104

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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