Cross section calculations for resonance-dominated photodissociation of HCN
ia the excited à 1A″ 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 à 1A″ 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