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 DYNAMIC METHODS

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 dependent quantum dynamical methods are used in the calculation. These methods yield the complete absorption spectrum from a single solution of the dynamics of the system. The computer program permits the calculation of cross-sections for molecules in different initial vibrational states. The program is self-contained.