Ab initio and direct dynamics study on the hydrogen abstraction reaction C2H3+HCHO

Chemical Physics ◽

10.1016/j.chemphys.2004.07.015 ◽

2004 ◽

Vol 306 (1-3) ◽

pp. 51-56 ◽

Author(s):

Yue Zhang ◽

Shaowen Zhang ◽

Qian Shu Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab initio and direct dynamics study on the hydrogen abstraction reaction C 2 H 3 + CH 3 CHO

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.11.018 ◽

2016 ◽

Vol 1075 ◽

pp. 63-69 ◽

Author(s):

Chaoxu Chen ◽

Jinou Song ◽

Chonglin Song ◽

Gang Lv ◽

Zhijun Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Ab Initio and DFT Direct Dynamics Studies on the Reaction Path and Rate Constant of the Hydrogen Abstraction Reaction: SiH3F + H → SiH2F + H2

The Journal of Physical Chemistry A ◽

10.1021/jp003460n ◽

2001 ◽

Vol 105 (16) ◽

pp. 3967-3972 ◽

Author(s):

Shen-Min Li ◽

Xin Yu ◽

Zhen-Feng Xu ◽

Ze-Sheng Li ◽

Chia-Chung Sun

Keyword(s):

Ab Initio ◽

Rate Constant ◽

Reaction Path ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction ◽

Ab Initio And Dft

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Direct ab initio dynamics studies of hydrogen abstraction reaction: F+CH3CN→HF+CH2CN

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.03.006 ◽

2004 ◽

Vol 676 (1-3) ◽

pp. 105-108 ◽

Author(s):

Kemei Pei ◽

Haiyang Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Theoretical Investigation of the Hydrogen Abstraction Reaction of the OH Radical with CH2FCH2F (HFC-152): A Dual-Level Direct Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/jp072403s ◽

2007 ◽

Vol 111 (33) ◽

pp. 8095-8103 ◽

Author(s):

Mahdi Taghikhani ◽

G. A. Parsafar

Keyword(s):

Theoretical Investigation ◽

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio dynamics calculations of the reaction rates for the hydrogen abstraction reaction Cl + HC(O)F → HCl + CFO

Physical Chemistry Chemical Physics ◽

10.1039/b200472k ◽

2002 ◽

Vol 4 (13) ◽

pp. 2927-2931 ◽

Author(s):

Jia-yan Wu ◽

Jing-yao Liu ◽

Ze-sheng Li ◽

Xu-ri Huang ◽

Chia-chung Sun

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Reaction Rates ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct dynamics study of the hydrogen abstraction reaction of CF3CH2Cl + Cl → CF3CHCl + HCl

International Journal of Chemical Kinetics ◽

10.1002/kin.20709 ◽

2012 ◽

Vol 44 (10) ◽

pp. 661-667 ◽

Author(s):

Yuan Zhao ◽

Hongqing He ◽

Jinglai Zhang ◽

Li Wang

Keyword(s):

Hydrogen Abstraction ◽

Direct Dynamics ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio dynamics studies of hydrogen abstraction reaction: Cl+CH3CN→HCl+CH2CN

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.02.017 ◽

2004 ◽

Vol 677 (1-3) ◽

pp. 67-71 ◽

Author(s):

Kemei Pei ◽

Haiyang Li

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0822-7 ◽

2010 ◽

Vol 128 (2) ◽

pp. 207-213

Author(s):

Hiroto Tachikawa ◽

Hiroshi Kawabata

Keyword(s):

Triplet State ◽

Ab Initio ◽

Hydrogen Abstraction ◽

Methanol Molecule ◽

Abstraction Reaction ◽

Ab Initio Md ◽

Hydrogen Abstraction Reaction

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The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.3132223 ◽

2009 ◽

Vol 130 (18) ◽

pp. 184314 ◽

Author(s):

Jose C. Corchado ◽

Jose L. Bravo ◽

Joaquin Espinosa-Garcia

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Analytical Potential ◽

Hydrogen Abstraction Reaction

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Ab initio study of the hydrogen abstraction reaction H2O2+OH→HO2+H2O

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.09.007 ◽

2003 ◽

Vol 664-665 ◽

pp. 229-236 ◽

Author(s):

M Bahri ◽

Y Tarchouna ◽

N Jaı̈dane ◽

Z Ben Lakhdar ◽

J.P Flament

Keyword(s):

Ab Initio ◽

Hydrogen Abstraction ◽

Ab Initio Study ◽

Abstraction Reaction ◽

Hydrogen Abstraction Reaction

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