Izvestiya of Saratov University.

Physics

ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


For citation:

Berezin K. V., Novoselova A. V., Chernavina M. L., Berezin V. I., Novoselov V. V. Calculation of Scale Factors for Quantum-mechanical Force Fields. Izvestiya of Sarat. Univ. Physics. , 2015, vol. 15, iss. 4, pp. 41-44. DOI: 10.18500/1817-3020-2015-15-4-41-44

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УДК 539.182/.184, 519.677

Calculation of Scale Factors for Quantum-mechanical Force Fields

Autors: 
Berezin Kirill Valentinovich, Saratov State University
Novoselova Anna Vladimirovna, Saratov State University
Chernavina Mariya Leonidovna, Saratov State University
Berezin Valentine Ivanovich, Saratov State University
Novoselov Vladimir Vladimirovich, Saratov State University
Abstract: 

A computer-assisted method for the calculation of scaling factors for refining the quantum-mechanical force fields of polyatomic molecules by the Pulay technique is suggested. The method is an iteration procedure and does not involve the calculation of derivatives of the frequencies of vibrations with respect to the scaling factors.

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