Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical

Hui Zhang; Gui Ling Zhang; Jing Yan Liu; Miao Sun; Bo Liu; Ze Sheng Li

doi:10.1002/jcc.21047

Theoretical study on the reaction of SiH(CH₃)₃ with SiH₃ radical

Hui Zhang, Gui Ling Zhang, Jing Yan Liu, Miao Sun, Bo Liu^*, Ze Sheng Li

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The multiple-channel reactions SiH₃ + SiH(CH₃) 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 × 10^-23 T^3.94 exp(-4309.55/T) cm³/(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.

Original language	English
Pages (from-to)	236-242
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	30
Issue number	2
DOIs	https://doi.org/10.1002/jcc.21047
Publication status	Published - 30 Jan 2009
Externally published	Yes

Keywords

Gas-phase reaction
Rate constants
Transition state

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10.1002/jcc.21047

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title = "Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical",

abstract = "The multiple-channel reactions SiH3 + SiH(CH3) 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 × 10-23 T3.94 exp(-4309.55/T) cm3/(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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TY - JOUR

T1 - Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical

AU - Zhang, Hui

AU - Zhang, Gui Ling

AU - Liu, Jing Yan

AU - Sun, Miao

AU - Liu, Bo

AU - Li, Ze Sheng

PY - 2009/1/30

Y1 - 2009/1/30

N2 - The multiple-channel reactions SiH3 + SiH(CH3) 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 × 10-23 T3.94 exp(-4309.55/T) cm3/(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.

AB - The multiple-channel reactions SiH3 + SiH(CH3) 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 × 10-23 T3.94 exp(-4309.55/T) cm3/(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.

KW - Gas-phase reaction

KW - Rate constants

KW - Transition state

UR - https://www.scopus.com/pages/publications/59349083341

U2 - 10.1002/jcc.21047

DO - 10.1002/jcc.21047

M3 - Article

AN - SCOPUS:59349083341

SN - 0192-8651

VL - 30

SP - 236

EP - 242

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 2

ER -

Theoretical study on the reaction of SiH(CH₃)₃ with SiH₃ radical

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Keywords

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