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231223s2008 xx |||||o 00| ||eng c |
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7 |
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|a 10.1002/jcc.21008
|2 doi
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|a pubmed24n0598.xml
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|a (DE-627)NLM179484044
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|a (NLM)18470968
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Liu, Yajun
|e verfasserin
|4 aut
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|a Spin-orbit Ab initio investigation of the photodissociation of dibromomethane in the gas and solution phases
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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| 500 |
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|a Date Completed 03.12.2008
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|a Date Revised 01.10.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2008 Wiley Periodicals, Inc.
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|a A clear and reliable theoretical investigation on dibromomethane (CH(2)Br(2)) photodissociation is desired. The calculation must consider: (i) relativistic effects; (ii) the potential energy curves (PECs) of spin-orbit coupling states; (iii) geometry optimization by the method with both static and dynamic electron correlations; (iv) solvent effects on the photodissociation in the solution. All these have been considered in this study by state-of-the-art quantum chemical calculations. The experimentally observed photodissociation in the gas phase with products of spin-orbit-coupled states, Br((2)P(3/2)) and Br*((2)P(1/2)), was assigned by multi-state second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction (MS-CASPT2/CASSI-SO) PECs. The mechanisms of the experimentally observed photodissociation and photoisomerization in solvent were elucidated by the MS-CASPT2/CASSI-SO method combined with polarized continuum model of the solvent
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|a Journal Article
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| 700 |
1 |
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|a Xiao, Hongyan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sun, Mengtao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fang, Weihai
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 15 vom: 30. Nov., Seite 2513-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:29
|g year:2008
|g number:15
|g day:30
|g month:11
|g pages:2513-9
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21008
|3 Volltext
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|d 29
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