Abstract
We present converged quantum mechanical scattering calculations of reaction and quenching probabilities for a problem involving an electronically excited product. The calculations correspond to two coupled potential energy surfaces representing the ground and first electronically excited state of H2Br. Results are presented for H + HBr → H2 + Br and H + Br → H2 + Br*, where an asterisk denotes electronic excitation, and the lack of an asterisk denotes the electronic ground state. The calculations are carried out by linear algebraic variational methods with a multi-arrangement diabatic basis. These benchmark calculations are used to test a one-dimensional model, which is found to be quantitatively unreliable.
Original language | English (US) |
---|---|
Pages (from-to) | 57-63 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 234 |
Issue number | 1-3 |
DOIs | |
State | Published - Mar 3 1995 |
Bibliographical note
Funding Information:This work was supportedin part by the National Science Foundation,t he Army Research Office