LEVEL: A computer program for solving the radial Schrodinger equation for bound and quasibound levels

被引:490
作者
Le Roy, Robert J. [1 ]
机构
[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada
关键词
Radial Schroedinger solver; Diatomic vib-rotational energies; Diatomic Franck-Condon factors; Quasibound levels; Quasibound level widths; Centrifugal distortion constants; Diatomic matrix elements; Diatomic Einstein coefficients; DIATOMIC-MOLECULES; EMISSION-SPECTRA; GROUND-STATE; ENERGY; PREDISSOCIATION; CONSTANTS; ROTATION; RESONANCES; BEHAVIOR; WIDTHS;
D O I
10.1016/j.jqsrt.2016.05.028
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
This paper describes program LEVEL, which can solve the radial or one-dimensional Schrodinger equation and automatically locate either all of, or a selected number of, the bound and/or quasibound levels of any smooth single- or double-minimum potential, and calculate inertial rotation and centrifugal distortion constants and various expectation values for those levels. It can also calculate Franck-Condon factors and other off-diagonal matrix elements, either between levels of a single potential or between levels of two different potentials. The potential energy function may be defined by any one of a number of analytic functions, or by a set of input potential function values which the code will interpolate over and extrapolate beyond to span the desired range. (C) 2016 Elsevier Ltd. All rights reserved.
引用
收藏
页码:167 / 178
页数:12
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