New implementation of the first-order perturbation theory for calculation of interatomic vibrational amplitudes and corrections in gas electron diffraction
[摘要] The problem of computation of vibrational molecular parameters in models of gas electron diffraction is discussed. Some peculiarities of the standard for these purposes Shrink program are analysed. An alternative code has been written to implement the well established Sipachev's first-order perturbation theory. It has been used for calculation of vibrational parameters of several molecules. Comparison of obtained results shows that the new program outperforms the available program Shrink in many aspects.
[发布日期] [发布机构] Universität Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie, Universitätsstrasse 25, Bielefeld; 33615, Germany^1;Ivanovo State University of Chemistry and Technology, Sheremetev av. 7, Ivanovo; 153000, Russia^2
[效力级别] 数学 [学科分类]
[关键词] First order perturbation theory;Gas electron diffraction;Molecular parameters;New programs;Vibrational amplitudes;Vibrational parameters [时效性]
