Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


колебательные спектры молекул

Calculation of Scale Factors for Quantum-mechanical Force Fields

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.