Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2

Published: 1 January 1988| Version 1 | DOI: 10.17632/rfw2pcpg9v.1
Hubert Romanowski, Mark A. Ratner, R.B. Gerber


Abstract An inversion procedure for obtaining a local stretching/bending three-mode potential for the CO_2molecule is outlined, and a FORTRAN program for implementing this procedure is presented. The technique is a general one, and should be applicable to any small molecule for which adequate vibration/rotation spectroscopic data are available. The potential surface is obtained in two steps: first, an approximate surface is obtained using the vibrational self-consistent-field scheme to generalize th... Title of program: RKRINV Catalogue Id: ABDR_v1_0 Nature of problem The inversion of vibrational-rotational energies to obtain potential energy surface for polyatomic molecule is described. The method described is the first non-fitting one which gives unique potential surface from experimental data. Versions of this program held in the CPC repository in Mendeley Data ABDR_v1_0; RKRINV; 10.1016/0010-4655(88)90069-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics