Issue 14, 2000

Cross section calculations for resonance-dominated photodissociation of HCN [italic v (to differentiate from Times ital nu)]ia the excited à1A″ electronic state

Abstract

The multi-reference internally contracted configuration interaction (MRCI) method is used to generate the potential energy functions (PEF) of the ground X 1Σ+ and excited à1A″ electronic states of HCN molecule, as well as the corresponding transition dipole moment function. The resonance dominated photodissociation cross section is calculated using a filter diagonalization method to determine the complex eigenvalues of the final quasi-bound states as well as the complex transition dipole matrix elements. An alternative iterative method, based on the recursive polynomial expansion of the absorbing-boundary conditions Green operator, was also tested in cross section calculations. All nonadiabatic effects are neglected and molecular rotations are ignored.

Article information

Article type
Paper
Submitted
13 Mar 2000
Accepted
15 May 2000
First published
29 Jun 2000

Phys. Chem. Chem. Phys., 2000,2, 3131-3135

Cross section calculations for resonance-dominated photodissociation of HCN [italic v (to differentiate from Times ital nu)]ia the excited à1A″ electronic state

E. Soares Barbosa, R. McCarroll, T. P. Grozdanov and P. Rosmus, Phys. Chem. Chem. Phys., 2000, 2, 3131 DOI: 10.1039/B001989P

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