TORSIONAL ENERGY-LEVELS AND WAVE-FUNCTIONS

被引:17
作者
CHUNGPHILLIPS, A
机构
[1] Department of Chemistry, Miami University, Oxford, Ohio
关键词
D O I
10.1002/jcc.540130712
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A numerical method for solving the approximate Schrodinger equation (SE) for a single internal motion is presented. In the SE the reduced moment of inertia I(phi) and potential energy V(phi) are expressed as functions of the torsional angle phi. Molecular examples include ethane, chloroethane, and 1,2-dichloroethane for which I(phi) and V(phi) have been derived from the HF/6-31G* optimized geometries and energies at phi increments of 30-degrees. The resulting potential energy curves, energy levels, and wave functions are shown graphically. The calculated fundamental torsional frequencies are found to fall within 10 cm-1 of the experimental values. Approximations for the off-diagonal energy matrix elements, and numerical accuracy of torsional energy levels, are shown to be satisfactory. Attention is called to the computer programs developed for this work and their applications to torsional studies in relevant areas of spectroscopy, thermodynamics, and reaction rates.
引用
收藏
页码:874 / 882
页数:9
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