Short-range approach to an {ital A}+{ital BC} collision complex with a contribution of an ionic state {ital A}{sup +}+{ital BC}{sup {minus}}: Application to {ital A}=H
- Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States)
An effective quasi-one-electron asymptotic technique is developed for treating the electronic part of {ital A}+{ital BC} molecular interaction. The theory proceeds from a model of the motion of an electron in the field of {ital A}{sup +} and {ital BC}. The interaction between the electron and the ion {ital A}{sup +} is handled by a Green function technique while the interaction of the electron with {ital BC} is modeled by a short-range approach. The theory provides the electronic wave functions, potential surfaces, and transition dipole moments as functions of three nuclear coordinates specifying the geometrical configuration of the {ital A}+{ital BC} system. Calculations of potential surfaces are carried out for the case in which {ital A} is a hydrogen atom. The main advantage of the theory resides in the fact that the full structure of the potential surfaces and that of transition dipole moments are expressed in terms of a few physical parameters. This feature, along with the ease of computation, turns the theory into a convenient tool for solving the electronic part of molecular dynamics problems for many laser assisted collisions and reactions. The theory significantly extends the method proposed earlier [V. S. Dubov, J. Chem. Phys. {bold 97}, 7342 (1992)]. {copyright} {ital 1996 American Institute of Physics.}
- OSTI ID:
- 434483
- Journal Information:
- Journal of Chemical Physics, Vol. 104, Issue 2; Other Information: PBD: Jan 1996
- Country of Publication:
- United States
- Language:
- English
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