A time-dependent calculation of the alignment and orientation of the CN fragment of the photodissociation of ICN.

We calculate the alignment and orientation of the CN fragment of the photodissociation of ICN using a time-dependent method and the diabatic potentials and transition moments of Morokuma and co-workers [J. Chem. Phys. 100, 4894 (1994)]. The time-dependent Schrödinger equation is solved using a Chebyshev method evaluating sums required to do the matrix-vector products sequentially. To prevent the wave packet from drifting off the edge of our grid we propagate in successive steps. The ground state wave function, from which the molecule is dissociated, is computed using a three-dimensional variational method. We calculate alignment and orientation for a Ji=0→Jf=1 transition. We use parity-adapted angular basis functions. Our calculated alignment and orientation are qualitatively close to experimental results. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]