A computer program to calculate the total energy absorption cross-section for the photodissociation of a diatomic molecule arising from a bound state → repulsive state transition using time dependent quantum dynamical methods

Published: 1 January 1993| Version 1 | DOI: 10.17632/jrbphsvgzt.1
Gabriel G. Balint-Kurti, Steven P. Mort, C. Clay Marston


Abstract A program is presented for calculating the total energy absorption cross-section for the photodissociation of a diatomic molecule. The mechanism is assumed to involve the absorption of a photon of ultraviolet radiation which causes an electronic transition in the diatomic molecule from a bound to a repulsive electronic state. The two atoms then fly apart under the influence of the forces on the repulsive electronic state causing the molecule to break up into its atomic fragments. Time depende... Title of program: PHOTO Catalogue Id: ACLC_v1_0 Nature of problem The program calculates the total energy absorption cross section for radiation incident on a diatomic molecule as a function of photon energy. The radiation is absorbed by the molecule causing an electronic transition from an initial bound electronic state to a repulsive one. A transition dipole moment function is included in the calculation. It is through the mediation of this dipole function that the radiation interacts with and is absorbed by the molecule. The molecule is assumed initially to ... Versions of this program held in the CPC repository in Mendeley Data ACLC_v1_0; PHOTO; 10.1016/0010-4655(93)90098-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics