Local mode vibrations in tetrahedral molecules
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http://doi.org/10.17632/gxhpg995ff.1
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Abstract
A simple model based on coupled Morse oscillators in the curvilinear internal coordinate space is used to interpret the stretching vibrational spectra of silane and germane. The eigenvalues are obtained variationally using a symmetrical anharmonic bond oscillator basis. Potential energy parameters are optimised by the least squares method. A good agreement between calculated and experimental vibrational term values is obtained. A bond dipole moment model is used to calculate infrared adsorpti...
Title of program: TETRA
Catalogue Id: ABDS_v1_0
Nature of problem
The purpose is to investigate the stretching vibrational energy level structure of XY4 tetrahedral molecules with a curvilinear internal coordinate Hamiltonian. The bending degrees of freedom are constrained to the equilibrium values.
Versions of this program held in the CPC repository in Mendeley Data
ABDS_v1_0; TETRA; 10.1016/0010-4655(88)90070-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
摘要：本文采用基于曲线内坐标空间耦合莫尔斯振子的简单模型，对硅烷和锗烷的拉伸振动光谱进行了解释。通过变分方法，基于对称非简谐键振子基函数，获得特征值。利用最小二乘法优化势能参数，实现了计算振动项值与实验值之间良好的一致性。采用键偶极矩模型计算红外吸收...
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