Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH3CH3 and GeH2(CH3)2

Yang Wu; Yi Hong Ding; Shen Min Li; Ze Sheng Li; Chia Chung Sun

doi:10.1016/S0009-2614(01)01260-X

Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH₃CH₃ and GeH₂(CH₃)₂

Yang Wu, Yi Hong Ding^*, Shen Min Li, Ze Sheng Li, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

1 Citation (Scopus)

Abstract

Direct ab initio dynamical calculations at the PMP4SDTQ/6-311 + G(3df, 2p)//MP2/6-31 + G(d) level have been performed on the reactions of atomic hydrogen with methylgermanes, GeH₃CH₃ and GeH₂(CH₃)₂, over the temperature range 200-2000 K. The obtained CVT/SCT thermal rate constants are in good agreement with available experimental values. The results show that the variational effect and small-curvature tunneling effects are unimportant for the two reactions over the whole temperature range. The rate constants are fitted to the three-parameter expressions over the whole temperature range 200-2000 K: k(GeH₃CH₃ + H) = 1.815 × 10⁸T^1.817 exp(-691/T) cm³ mol^-1 s^-1 and k[GeH₂(CH₃)₂ + H] = 2.448 × 10⁸T^1.727 exp(-639/T) cm³ mol^-1 s^-1.

Original language	English
Pages (from-to)	267-274
Number of pages	8
Journal	Chemical Physics Letters
Volume	351
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(01)01260-X
Publication status	Published - 10 Jan 2002
Externally published	Yes

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Wu, Y., Ding, Y. H., Li, S. M., Li, Z. S., & Sun, C. C. (2002). Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH₃CH₃ and GeH₂(CH₃)₂. Chemical Physics Letters, 351(3-4), 267-274. https://doi.org/10.1016/S0009-2614(01)01260-X

@article{7321ad8b439c4420b9ba4865e617d5d8,

title = "Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH3CH3 and GeH2(CH3)2",

abstract = "Direct ab initio dynamical calculations at the PMP4SDTQ/6-311 + G(3df, 2p)//MP2/6-31 + G(d) level have been performed on the reactions of atomic hydrogen with methylgermanes, GeH3CH3 and GeH2(CH3)2, over the temperature range 200-2000 K. The obtained CVT/SCT thermal rate constants are in good agreement with available experimental values. The results show that the variational effect and small-curvature tunneling effects are unimportant for the two reactions over the whole temperature range. The rate constants are fitted to the three-parameter expressions over the whole temperature range 200-2000 K: k(GeH3CH3 + H) = 1.815 × 108T1.817 exp(-691/T) cm3 mol-1 s-1 and k[GeH2(CH3)2 + H] = 2.448 × 108T1.727 exp(-639/T) cm3 mol-1 s-1.",

author = "Yang Wu and Ding, {Yi Hong} and Li, {Shen Min} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2002",

month = jan,

day = "10",

doi = "10.1016/S0009-2614(01)01260-X",

language = "English",

volume = "351",

pages = "267--274",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "3-4",

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TY - JOUR

T1 - Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH3CH3 and GeH2(CH3)2

AU - Wu, Yang

AU - Ding, Yi Hong

AU - Li, Shen Min

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2002/1/10

Y1 - 2002/1/10

N2 - Direct ab initio dynamical calculations at the PMP4SDTQ/6-311 + G(3df, 2p)//MP2/6-31 + G(d) level have been performed on the reactions of atomic hydrogen with methylgermanes, GeH3CH3 and GeH2(CH3)2, over the temperature range 200-2000 K. The obtained CVT/SCT thermal rate constants are in good agreement with available experimental values. The results show that the variational effect and small-curvature tunneling effects are unimportant for the two reactions over the whole temperature range. The rate constants are fitted to the three-parameter expressions over the whole temperature range 200-2000 K: k(GeH3CH3 + H) = 1.815 × 108T1.817 exp(-691/T) cm3 mol-1 s-1 and k[GeH2(CH3)2 + H] = 2.448 × 108T1.727 exp(-639/T) cm3 mol-1 s-1.

AB - Direct ab initio dynamical calculations at the PMP4SDTQ/6-311 + G(3df, 2p)//MP2/6-31 + G(d) level have been performed on the reactions of atomic hydrogen with methylgermanes, GeH3CH3 and GeH2(CH3)2, over the temperature range 200-2000 K. The obtained CVT/SCT thermal rate constants are in good agreement with available experimental values. The results show that the variational effect and small-curvature tunneling effects are unimportant for the two reactions over the whole temperature range. The rate constants are fitted to the three-parameter expressions over the whole temperature range 200-2000 K: k(GeH3CH3 + H) = 1.815 × 108T1.817 exp(-691/T) cm3 mol-1 s-1 and k[GeH2(CH3)2 + H] = 2.448 × 108T1.727 exp(-639/T) cm3 mol-1 s-1.

UR - http://www.scopus.com/inward/record.url?scp=0037050174&partnerID=8YFLogxK

U2 - 10.1016/S0009-2614(01)01260-X

DO - 10.1016/S0009-2614(01)01260-X

M3 - Article

AN - SCOPUS:0037050174

SN - 0009-2614

VL - 351

SP - 267

EP - 274

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Direct ab initio dynamics study on the reaction paths and rate constants of hydrogen atoms with methylgermanes GeH₃CH₃ and GeH₂(CH₃)₂

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