Quantum scattering calculations on chemical reactions

被引：354

作者：

Althorpe, SC ^{[1
]}

Clary, DC

机构：

[1] Univ Exeter, Sch Chem, Exeter EX4 4QD, Devon, England

[2] Univ Oxford, Dept Phys & Theoret Chem, Oxford OX1 3QZ, England

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY | 2003年 / 54卷

关键词：

D O I：

10.1146/annurev.physchem.54.011002.103750

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This review discusses recent quantum scattering calculations on bimolecular chemical reactions in the gas phase. This theory provides detailed and accurate predictions on the dynamics and kinetics of reactions containing three atoms. In addition, the method can now be applied to reactions involving polyatomic molecules. Results obtained with both time-independent and time-dependent quantum dynamical methods are described. The review emphasises the recent development in time-dependent wave packet theories and the applications of reduced dimensionality approaches for treating polyatomic reactions. Calculations on over 40 different reactions are described.

引用

页码：493 / 529

页数：41

共 357 条

[61] Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces
Castillo, JF
Hartke, B
Werner, HJ
Aoiz, FJ
Bañares, L
Martínez-Haya, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (17) : 7224 - 7237
[62] Quantum mechanical angular distributions for the F+H-2 reaction
Castillo, JF
Manolopoulos, DE
Stark, K
Werner, HJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (17) : 6531 - 6546
[63] Quantum mechanical angular distributions for the F plus HD reaction
Castillo, JF
Manolopoulos, DE
[J]. FARADAY DISCUSSIONS, 1998, 110 : 119 - 138
[64] The search for resonance signatures in H+D2 reaction dynamics
Chao, SD
Skodje, RT
[J]. CHEMICAL PHYSICS LETTERS, 2001, 336 (3-4) : 364 - 370
[65] The case for a reactive resonance in F+H2
Chao, SD
Skodje, RT
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (09) : 3487 - 3491
[66] Quantum state-resolved reactive scattering of F+H2 in supersonic jets:: Nascent HF(v,J) rovibrational distributions via IR laser direct absorption methods
Chapman, WB
Blackmon, BW
Nizkorodov, S
Nesbitt, DJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (21) : 9306 - 9317
[67] Quantized dynamical bottlenecks and transition state control of the reaction of D with H2:: Effect of varying the total angular momentum
Chatfield, DC
Mielke, SL
Allison, TC
Truhlar, DG
[J]. JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (19) : 8387 - 8408
[68] Evolution of quantum system in order domain of Chebyshev operator
Chen, RQ
Guo, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (09) : 3569 - 3578
[69] Quantum and quasiclassical reactive scattering of O(1D)+HCl using an ab initio potential
Christoffel, KM
Kim, K
Skokov, S
Bowman, JM
Gray, SK
[J]. CHEMICAL PHYSICS LETTERS, 1999, 315 (3-4) : 275 - 281
[70] Clary D. C., 2001, SCATTERING INVERSE S, P1068

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