Polyatomic surface fitting, vibrational-rotational analysis, expectation value and intensity program

Published: 1 January 1988| Version 1 | DOI: 10.17632/vff34nh6mp.1
Walter C. Ermler, Hsiuchin C. Hsieh, Lawrence B. Harding


Abstract A computer program, SURVIBTM, has been developed for fitting multi-dimensional potential energy and property surfaces and calculating vibrational-rotational spectra of symmetric and asymmetric top polyatomic molecules. Given surfaces in the form of internal coordinates and energy or property points, the program performs seven main types of calculations. These include determining equilibrium and saddle point geometries, internal coordinate force fields, normal mode eigensolutions, normal coord... Title of program: SURVIBTM Catalogue Id: ABDZ_v1_0 Nature of problem The Assignment of specific bands and other spectral information for polyatomic molecules is a continuing problem. Theoretical vibrational- rotational analysis is needed to aid in the identification and explanation of many measured spectra. In addition, many molecules not currently amenable to spectroscopic analysis may be studied using ab initio potential energy surfaces. There have been significant advances in the studies of molecular potential energy and property surfaces in recent years. A si ... Versions of this program held in the CPC repository in Mendeley Data ABDZ_v1_0; SURVIBTM; 10.1016/0010-4655(88)90076-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics