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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25727
|2 doi
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|a pubmed24n0969.xml
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|a DE-627
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|a eng
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|a Kamiya, Muneaki
|e verfasserin
|4 aut
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|a Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states
|b An application to the A-band photodissociation of CH3 I
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Ab initio molecular dynamics approach has been extended to multi-state dynamics on the basis of the spin-orbit coupled electronic states that are obtained through diagonalization of the spin-orbit coupling matrix with the multi-state second-order multireference perturbation theory energies in diagonal elements and the spin-orbit coupling terms at the state-averaged complete active space self-consistent field level in off-diagonal elements. Nonadiabatic transitions over the spin-orbit coupled states were taken into account explicitly by a surface hopping scheme with utilizing the nonadiabatic coupling terms calculated by numerical differentiation of the spin-orbit coupled wavefunctions and analytical nonadiabatic coupling terms. The present method was applied to the A-band photodissociation of methyl iodide, CH3 I + hv → CH3 + I (2 P3/2 )/I* (2 P1/2 ), for which a pioneering theoretical work was reported by Amatatsu, Yabushita, and Morokuma. The present results reproduced well the experimental branching ratio and energy distributions in the dissociative products. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a nonadiabatic coupling
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4 |
|a photodissociation
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| 650 |
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4 |
|a spin-orbit coupling
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| 650 |
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4 |
|a surface hopping AIMD
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| 700 |
1 |
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|a Taketsugu, Tetsuya
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 2 vom: 15. Jan., Seite 456-463
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:2
|g day:15
|g month:01
|g pages:456-463
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.25727
|3 Volltext
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