Cross-Sections for Excited State Nonadiabatic Thermospheric Reactions

Details Cross-Sections for Excited State Nonadiabatic Thermospheric Reactions Cross-Sections for Excited State Nonadiabatic Thermospheric Reactions

Dec 2004

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2004agufmsa11a1111c&link_type=abstract

American Geophysical Union, Fall Meeting 2004, abstract #SA11A-1111

Physics

0310 Airglow And Aurora, 0317 Chemical Kinetic And Photochemical Properties, 0335 Ion Chemistry Of The Atmosphere (2419, 2427), 0343 Planetary Atmospheres (5405, 5407, 5409, 5704, 5705, 5707), 0358 Thermosphere: Energy Deposition

Scientific paper

New methods for treating nonadiabatic excited state reactions are tested using accurate ab initio potentials and nonadiabatic couplings in studies of excited state atom quenching reactions including N(2D) + O(3P) \rightarrow N(4S) + O(3P) and O(1D) + O(3P) \rightarrow O(3P) + O(3P). These collision induced electronic transitions (CIET) processes play a crucial role in quenching excited atoms produced by photodissociation, photoionization, and dissociative recombination processes in the thermosphere. Potential energy surfaces and non-adiabatic couplings for these processes computed using the ab initio MOLPRO package will be presented. Energy dependent cross-sections for these CIET processes, obtained from a nonadiabatic mixed quantum-classical surface hopping approach, a nonadiabatic extension to quasiclassical trajectory (QCT) methods, will be compared with the results of exact full quantum close coupled (CC) calculations, to develop an understanding of the conditions under which these nonadiabatic trajectory-based dynamics methods can be reliable. Cross sections calculated for O(1D) quenching will be compared to currently available values and preliminary computed cross sections for the N(2D) quenching will be presented.

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