HR: 1330h
AN: P32A-1068    [PDF]
TI: Dynamical Methods for Non-Adiabatic Excited State Reactions in Planetary Atmospheres
AU: Coker, D F
EM: coker@bu.edu
AF: Boston University, Department of Chemistry 590 Commonwealth Ave., Boston, MA 02215 United States
AU: Chen, L
EM: linachem@bu.edu
AF: Boston University, Department of Chemistry 590 Commonwealth Ave., Boston, MA 02215 United States
AU: * Dothe, H
EM: dothe@spectral.com
AF: Spectral Sciences Inc., 99 South Bedford St., Burlington, MA 02482 United States
AU: Duff, J W
EM: duff@spectral.com
AF: Spectral Sciences Inc., 99 South Bedford St., Burlington, MA 02482 United States
AB: Non-adiabatic processes such as collision induced electronic transitions (CIET) and general charge transfer (CT) collisions are important reactions that influence energy transfer and relaxation dynamics, as well as the composition of planetary atmospheres. This poster explores the accuracy and reliability of various dynamical methods for treating such processes including: quasi-classical (mixed quantum-classical surface hopping trajectories), and semi-classical (Mapping Hamiltonian implemented by stationary phase approximation) approaches for treating non-adiabatic scattering processes. Approximate results are compared with exact calculations studying a model for non-adiabatic relaxation between the 3PIg valence and Rydberg states of colliding excited Oÿ atoms. These methods will also be used in studies of nonadiabatic processes in the O2+ and O3+ systems as well as non-adiabatic collisions between N atoms
DE: 0317 Chemical kinetic and photochemical properties
SC: Planetary Sciences [P]
MN: 2003 Fall Meeting