Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3 + OH → CF3CFCF3 + H2O

Jing Yao Liu; Ze Sheng Li; Zhen Wen Dai; Xu Ri Huang; Chia Chung Sun

doi:10.1016/S0009-2614(02)01002-3

Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF₃CHFCF₃ + OH → CF₃CFCF₃ + H₂O

Jing Yao Liu, Ze Sheng Li^*, Zhen Wen Dai, Xu Ri Huang, Chia Chung Sun

^*Corresponding author for this work

Jilin University

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

9 Citations (Scopus)

Abstract

The hydrogen abstraction reaction CF₃CHFCF₃ + OH has been studied by a dual-level direct dynamics method. The variational transition state calculations are performed with small curvature tunneling (SCT), and the interpolated single-point energies (ISPE) approach is employed to correct the classical energy profile. The rate constants are evaluated at the B3LYP/6-311++G(3df,2p)//B3LYP/6-311G(d,p) level over the temperature range of 270-2000 K. The calculated results show reasonable agreement with the available experimental data in the 270-463 K range. It is found that the variational effect is significant for this reaction, and the tunneling effect is smaller.

Original language	English
Pages (from-to)	39-46
Number of pages	8
Journal	Chemical Physics Letters
Volume	362
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(02)01002-3
Publication status	Published - 13 Aug 2002
Externally published	Yes

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Liu, J. Y., Li, Z. S., Dai, Z. W., Huang, X. R., & Sun, C. C. (2002). Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF₃CHFCF₃ + OH → CF₃CFCF₃ + H₂O. Chemical Physics Letters, 362(1-2), 39-46. https://doi.org/10.1016/S0009-2614(02)01002-3

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title = "Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF3CHFCF3 + OH → CF3CFCF3 + H2O",

abstract = "The hydrogen abstraction reaction CF3CHFCF3 + OH has been studied by a dual-level direct dynamics method. The variational transition state calculations are performed with small curvature tunneling (SCT), and the interpolated single-point energies (ISPE) approach is employed to correct the classical energy profile. The rate constants are evaluated at the B3LYP/6-311++G(3df,2p)//B3LYP/6-311G(d,p) level over the temperature range of 270-2000 K. The calculated results show reasonable agreement with the available experimental data in the 270-463 K range. It is found that the variational effect is significant for this reaction, and the tunneling effect is smaller.",

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AU - Huang, Xu Ri

AU - Sun, Chia Chung

PY - 2002/8/13

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N2 - The hydrogen abstraction reaction CF3CHFCF3 + OH has been studied by a dual-level direct dynamics method. The variational transition state calculations are performed with small curvature tunneling (SCT), and the interpolated single-point energies (ISPE) approach is employed to correct the classical energy profile. The rate constants are evaluated at the B3LYP/6-311++G(3df,2p)//B3LYP/6-311G(d,p) level over the temperature range of 270-2000 K. The calculated results show reasonable agreement with the available experimental data in the 270-463 K range. It is found that the variational effect is significant for this reaction, and the tunneling effect is smaller.

AB - The hydrogen abstraction reaction CF3CHFCF3 + OH has been studied by a dual-level direct dynamics method. The variational transition state calculations are performed with small curvature tunneling (SCT), and the interpolated single-point energies (ISPE) approach is employed to correct the classical energy profile. The rate constants are evaluated at the B3LYP/6-311++G(3df,2p)//B3LYP/6-311G(d,p) level over the temperature range of 270-2000 K. The calculated results show reasonable agreement with the available experimental data in the 270-463 K range. It is found that the variational effect is significant for this reaction, and the tunneling effect is smaller.

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Density functional theory direct dynamics study on the hydrogen abstraction reaction of CF₃CHFCF₃ + OH → CF₃CFCF₃ + H₂O

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