Some aspects of scaling factor calculations for quantum-mechanical molecular force fields View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2005-01

AUTHORS

Yu. N. Panchenko, Ch. W. Bock, G. R. De Maré

ABSTRACT

Stages of the scaling procedure for correcting molecular force fields obtained in rough quantum chemical calculations are discussed. The procedure includes selection of the number of scaling factors and their determination using experimental vibration frequencies of isotopomers and related molecules. It is stated that the difference in anharmonicity corrections for light molecules and their heavy analogs is to be taken into account along with possible errors in vibration frequency assignments of both isotopomers and more complex related molecules. More... »

PAGES

49-58

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10947-006-0008-2

DOI

http://dx.doi.org/10.1007/s10947-006-0008-2

DIMENSIONS

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