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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 Saratov University. 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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Reference:
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