Electronic states, triatomic quantum reaction dynamics

Asymptotic analysis, electronic states, triatomic quantum reaction dynamics, 317—318 Azulene molecule, direct molecular dynamics, complete active space self-consistent field (CASSCF) technique, 408-410... 

TV. Two-Electronic-State Quantum Reaction Dynamics Formalism for Triatomic Reactions... 

IV. TWO-ELECTRONIC-STATE QUANTUM REACTION DYNAMICS FORMAUISM FOR TRIATOMIC REACTIONS... 

Since nuiny processses demonstrate substantial quantum effects of tunneling, wave packet break-up and interference, and, obviously, discrete energy spectra, symmetry induced selection rules, etc., it is clearly desirable to develop meAods by which more complex dynamical problems can be solved quantum mechanically both accurately and efficiently. There is a reciprocity between the number of particles which can be treated quantum mechanically and die number of states of impcxtance. Thus the ground states of many electron systems can be determined as can the bound state (and continuum) dynamics of diatomic molecules. Our focus in this manuscript will be on nuclear dynamics of few particle systems which are not restricted to small amplitude motion. This can encompass vibrational states and isomerizations of triatomic molecules, photodissociation and exchange reactions of triatomic systems, some atom-surface collisions, etc. 

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