On the use of the finite difference method in a calculation of vibration-rotation energies
- 65 Downloads
The use of the finite difference method to obtain a Taylor series expansion of a potential energy function for a subsequent calculation of the rovibration energies of molecules is considered. A method is proposed that allows the stability of a finite-difference scheme to be increased against the computational inaccuracy upon numerical expansion of a multidimensional potential energy function into a high-order Taylor series. The method is based on the successive elimination of calculated expansion coefficients of a higher order in calculating the lower-order coefficients by the finite difference method. The approach is illustrated for the example of the CO and H2S molecules.
Unable to display preview. Download preview PDF.
- 1.R. R. Bunker and R. Jensen, Molecular Symmetry and Spectroscopy (NRC Research Press, Ottawa, 1998).Google Scholar
- 2.D. Papoušek and M. R. Aliev, Molecular Rotational-Vibrational Spectra (Elsevier, Amsterdam, 1982).Google Scholar
- 5.N. N. Kalitkin, Numerical Methods (Nauka, Moscow, 1978) [in Russian].Google Scholar
- 6.N. S. Bakhvalov, N. P. Zhidkov, and G. M. Kobel’kov, Numerical Methods (Nauka, Moscow, 2001) [in Russian].Google Scholar