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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21326
|2 doi
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|a pubmed24n0630.xml
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|a (DE-627)NLM189065141
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|a (NLM)19499539
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Zhang, Hui
|e verfasserin
|4 aut
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|a Theoretical study and rate constants calculation for the reactions of SiH3 radical with SiH3CH3 and SiH2(CH3)2
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|c 2010
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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 Completed 21.06.2010
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|a Date Revised 16.12.2009
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2009 Wiley Periodicals, Inc.
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|a The multiple-channel reactions SiH(3) + SiH(3)CH(3) --> products and SiH(3) + SiH(2)(CH(3))(2) --> products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6-31+G(d,p) level, and energetic information is further refined by the MC-QCISD method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small-curvature tunneling (SCT) correction over the temperature range of 200-2400 K. The theoretical three-parameter expression k(1)(T) = 2.39 x 10(-23)T(4.01)exp(-2768.72/T) and k(2)(T) = 9.67 x 10(-27)T(4.92)exp(-2165.15/T) (in unit of cm(3) molecule(-1) s(-1)) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered
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|a Journal Article
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|a Zhang, Gui-Ling
|e verfasserin
|4 aut
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| 700 |
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|a Liu, Jing-Yao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sun, Miao
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Liu, Bo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Li, Ze-Sheng
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 2 vom: 30. Jan., Seite 403-11
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:2
|g day:30
|g month:01
|g pages:403-11
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21326
|3 Volltext
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|d 31
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