| 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. | |
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MedLine Citation:
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PMID: 22320743 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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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. |
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Authors:
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Paolo Defazio; Pablo Gamallo; Carlo Petrongolo |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 136 ISSN: 1089-7690 ISO Abbreviation: J Chem Phys Publication Date: 2012 Feb |
Date Detail:
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Created Date: 2012-02-10 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 054308 Citation Subset: IM |
Affiliation:
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Dipartimento di Chimica, Università di Siena, Via A. Moro 2, I-53100 Siena, Italy. |
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