ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The electronic structure aspects of the quenching reaction Li(2P) + HCl → LiCl + H were studied using ab initio state averaged multiconfiguration self consistent field/configuration interaction methods. This reaction proceeds through an avoided crossing of the 1, 2 2A' potential energy surfaces. A region of strong electronic nonadiabaticity was located and (first derivative) nonadiabatic coupling strengths computed. This region of strong electronic nonadiabaticity occurs near a (local) minimum on the 2 2A' potential energy surface which is exoergic relative to its reactant asymptote, Li(2P) + HCl.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560310111
