An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods.

被引：0
作者：
Jursic, BS [1 ]
机构：
[1] UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1997年 / 213卷
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
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页码：223 / COMP
页数：1
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[1]   An accurate evaluation of activation barriers for hydrogen abstraction reactions with Becke's 88 density functional theory and high-level G1 and G2 ab initio methods [J].
Jursic, BS .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 65 (01) :75-82
[2]   High-level ab initio and density functional theory evaluation of combustion reaction energetics:: NO2 and HONO elimination from dimethylnitramine [J].
Johnson, MA ;
Truong, TN .
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (44) :8840-8846
[3]   High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH2Cl2+H → SiHCl2+H2 [J].
Yu, X ;
Li, SM ;
Xu, ZF ;
Li, ZS ;
Sun, CC .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 543 :11-21
[4]   Density functional theory and ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CHCl3-nFn (n=0, 1, and 2) and CH2Cl2 [J].
Xiao, JF ;
Li, ZS ;
Ding, YH ;
Liu, JY ;
Huang, XR ;
Sun, CC .
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (02) :320-325
[5]   Gas-phase acidities of HM(=X)XH (M=C, Si; X=O, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory [J].
Remko, M ;
Liedl, KR ;
Rode, BM .
CHEMICAL PHYSICS LETTERS, 1996, 263 (3-4) :379-384
[6]   Gas-phase acidities of HM(=X)XH (M = C, Si; X = O, S) acids calculated by ab initio molecular orbital methods at the G2 level of theory [J].
Remko, M. ;
Liedl, K. R. ;
Rode, B. M. .
Chemical Physics Letters, 263 (3-4)
[7]   Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods [J].
Vincent, M. A. ;
Burton, N. A. ;
Hillier, I. H. .
Molecular Physics, 87 (04)
[8]   Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods [J].
Vincent, MA ;
Burton, NA ;
Hillier, IH .
MOLECULAR PHYSICS, 1996, 87 (04) :945-959
[9]   Density functional theory and ab initio direct dynamics studies on the hydrogen abstraction reactions of SiH4-n (CH3)n+H→SiH3-n(CH3)n+H2, n=1-3 [J].
Yu, X ;
Li, SM ;
Xu, ZF ;
Li, ZS ;
Sun, CC .
JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (29) :7072-7078
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