Modeling the kinetics of bimolecular reactions

被引：543
作者：
Fernandez-Ramos, Antonio
Miller, James A.
Klippenstein, Stephen J.
Truhlar, Donald G.
机构：
[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA
[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA
[3] Univ Santiago de Compostela, Dept Quim Fis, Santiago De Compostela 15782, Spain
[4] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA
来源：
CHEMICAL REVIEWS | 2006年 / 106卷 / 11期
关键词：
D O I：
10.1021/cr050205w
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A review of the theoretical and computational modeling of bimolecular reactions is given. The review is divided into several sections which are as follows: gas-phase thermal reactions; gas-phase state-selected reactions and product state distributions; and condensed-phase bimolecular reactions. The section on gas-phase thermal reactions covers the enthalpies and free energies of reaction, kinetics, saddle points and potential energy surfaces, rate theory for simple barrier reactions and bimolecular reactions over potential wells. The section on gas-phase state-selected reactions focuses on electronically adiabatic reactions and electronically nonadiabatic reactions. Finally, the section on condensed-phase bimolecular reactions covers reactions in liquids, reactions on surfaces and in solids and tunneling at low temperature.
引用
收藏
页码：4518 / 4584
页数：67
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[81]   NUMBER OF MULTIPLY-RESTRICTED PARTITIONS [J].
BEYER, T ;
SWINEHART, DF .
COMMUNICATIONS OF THE ACM, 1973, 16 (06) :379-379
[82]   Reaction of gaseous H(D) atoms with physisorbed i-propanol: Oxidation to acetone [J].
Biener, J ;
Lutterloh, C ;
Schenk, A ;
Pohlmann, K ;
Kuppers, J .
SURFACE SCIENCE, 1996, 365 (02) :255-262
[83]   THE EFFECT OF A CONICAL INTERSECTION ON CROSS-SECTIONS FOR COLLISION-INDUCED DISSOCIATION [J].
BLAIS, NC ;
TRUHLAR, DG ;
MEAD, CA .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (10) :6204-6208
[84]   MONTE-CARLO TRAJECTORIES - REACTION H + BR2 -] HBR + BR [J].
BLAIS, NC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (10) :4186-4203
[85]   QUASICLASSICAL TRAJECTORY (AND VARIATIONAL TRANSITION-STATE THEORY) STUDY OF THE RATES AND TEMPERATURE-DEPENDENT ACTIVATION-ENERGIES OF THE REACTIONS MU+H2 (COMPLETELY THERMAL) AND H,D, AND MU+H2 (V=0,J=2) [J].
BLAIS, NC ;
TRUHLAR, DG ;
GARRETT, BC .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (05) :2363-2367
[86]   TRAJECTORY-SURFACE-HOPPING STUDY OF NA(3P2P) +H2-]NA(3S2S)+H2(V',J',THETA) [J].
BLAIS, NC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1334-1342
[87]   MONTE-CARLO TRAJECTORIES - DYNAMICS OF REACTION F+D2 ON A SEMIEMPIRICAL VALENCE-BOND POTENTIAL-ENERGY SURFACE [J].
BLAIS, NC ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1090-1108
[88]   Formation of the propargyl radical in the reaction of 1CH2 and C2H2:: experiment and modelling [J].
Blitz, MA ;
Beasley, MS ;
Pilling, MJ ;
Robertson, SH .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (04) :805-812
[89]   Development of density functionals for thermochemical kinetics [J].
Boese, AD ;
Martin, JML .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (08) :3405-3416
[90]   The role of the basis set: Assessing density functional theory [J].
Boese, AD ;
Martin, JML ;
Handy, NC .
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06) :3005-3014
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