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231223s2009 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21047
|2 doi
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|a pubmed24n0601.xml
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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 on the reaction of SiH(CH(3))(3) with SiH(3) radical
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|c 2009
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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
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|2 rdacarrier
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|a Date Completed 15.01.2009
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|a Date Revised 18.12.2008
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a (c) 2008 Wiley Periodicals, Inc.
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|a The multiple-channel reactions SiH(3) + SiH(CH(3))(3) --> 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 (single-point) method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory with small-curvature tunneling correction over the temperature range of 200-2400 K. The theoretical three-parameter expression k(T) = 2.44 x 10(-23)T(3.94) exp(-4309.55/T) cm(3)/(molecule s) is given. Our calculations indicate that hydrogen abstraction channel R1 from SiH group is the major channel because of the smaller barrier height among five 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 |
1 |
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|a Liu, Jing-Yan
|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 30(2009), 2 vom: 30. Jan., Seite 236-42
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:30
|g year:2009
|g number:2
|g day:30
|g month:01
|g pages:236-42
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.21047
|3 Volltext
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