Kinetic energy operator for linear A2B2 type molecules in polyspherical non-orthogonal internal coordinates
A.E. Protasevich, A.V. Nikitin
V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, Tomsk, Russia
Keywords: linear molecules, acetylene, kinetic energy operator, non-orthogonal coordinates, polyspherical coordinates
Abstract
The form of the vibrational-rotational operator of kinetic energy for linear symmetric molecules of the A2B2 type in polyspherical non-orthogonal internal (bond lengths and angles between bonds) coordinates is obtained. Non-orthogonal coordinates have advantages in calculating the wave functions of heavy linear molecules, for example, C2F2, C2Cl2, and also simplify the calculation of the intensity of the lines of the vibrational-rotational spectra of molecules of this type. This work is a continuation of the previous work [1], in which the form of the kinetic energy operator in orthogonal coordinates was obtained. To verify the obtained expressions, the lower vibrational-rotational energy levels of the acetylene molecule were calculated.
|
