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Nonadiabatic dynamics of O((1)D) + N(2)(X(1)Σ(g) (+))→O((3)P) + N(2)(X(1)Σ(g) (+)) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects.
MedLine Citation:
PMID:  22320743     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We present the spin-orbit (SO) and Renner-Teller (RT) quantum dynamics of the spin-forbidden quenching O((1)D) + N(2)(X(1)Σ(g) (+))→O((3)P) + N(2)(X(1)Σ(g) (+)) on the N(2)O X̃(1)A('), ã(3)A("), and b̃(3)A(') coupled PESs. We use the permutation-inversion symmetry, propagate coupled-channel (CC) real wavepackets, and compute initial-state-resolved probabilities and cross sections σ(j(0) ) for the ground vibrational and the first two rotational states of N(2), j(0) = 0 and 1. Labeling symmetry angular states by j and K, we report selection rules for j and for the minimum K value associated with any electronic state, showing that ã(3)A(") is uncoupled in the centrifugal-sudden (CS) approximation at j(0) = 0. The dynamics is resonance-dominated, the probabilities are larger at low K, σ(j(0) ) decrease with the collision energy and increase with j(0), and the CS σ(0) is lower than the CC one. The nonadiabatic interactions play different roles on the quenching dynamics, because the X̃(1)A(')-b̃(3)A(') SO effects are those most important while the ã(3)A(")-b̃(3)A(') RT ones are negligible.
Authors:
Paolo Defazio; Pablo Gamallo; Carlo Petrongolo
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  136     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Feb 
Date Detail:
Created Date:  2012-02-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  054308     Citation Subset:  IM    
Affiliation:
Dipartimento di Chimica, Università di Siena, Via A. Moro 2, I-53100 Siena, Italy.
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