Linked Life Data

16555902

Source:http://linkedlifedata.com/resource/pubmed/id/16555902

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2006-3-24
pubmed:abstractText
The nonadiabatic transition state theory proposed recently by Zhao et al. [J. Chem. Phys. 121, 8854 (2004)] is extended to calculate rate constants of complex systems by using the Monte Carlo and umbrella sampling methods. Surface hopping molecular dynamics technique is incorporated to take into account the dynamic recrossing effect. A nontrivial benchmark model of the nonadiabatic reaction in the condensed phase is used for the numerical test. It is found that our semiclassical results agree well with those produced by the rigorous quantum mechanical method. Comparing with available analytical approaches, we find that the simple statistical theory proposed by Straub and Berne [J. Chem. Phys. 87, 6111 (1987)] is applicable for a wide friction region although their formula is obtained using Landau-Zener [Phys. Z. Sowjetunion 2, 46 (1932); Proc. R. Soc. London, Ser. A 137, 696 (1932)] nonadiabatic transition probability along a one-dimensional diffusive coordinate. We also investigate how the nuclear tunneling events affect the dependence of the rate constant on the friction.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Mar
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
21
pubmed:volume
124
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
114508
pubmed:year
2006
pubmed:articleTitle
Semiclassical calculation of nonadiabatic thermal rate constants: application to condensed phase reactions.
pubmed:affiliation
Hefei National Laboratory for Physical Sciences at Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, People's Republic of China.
pubmed:publicationType
Journal Article