Artigo de Periódico
Diabatic potential-optimized discrete variable representation: application to photodissociation process of the CO molecule
Fecha
2007Registro en:
0953-4075
v. 40, n. 11
Autor
Bitencourt, Ana Carla Peixoto
Prudente, Frederico Vasconcellos
Vianna, José David M.
Bitencourt, Ana Carla Peixoto
Prudente, Frederico Vasconcellos
Vianna, José David M.
Institución
Resumen
We propose a new numerically optimized discrete variable representation using eigenstates of diabatic Hamiltonians. This procedure provides an efficient method to solve non-adiabatic coupling problems since the generated basis sets take into account information on the diabatic potentials. The method is applied to the B1Σ+ − D'1Σ+ Rydberg-valence predissociation interaction in the CO molecule. Here we give an account of the discrete variable representation and present the procedure for the calculation of its optimized version, which we apply to obtain the total photodissociation cross sections of the CO molecule.