Modeling the Kinetics of Bimolecular Reactions
作者： Antonio Fernández-Ramos , James A. Miller , Stephen J. Klippenstein , Donald G. Truhlar
DOI: 10.1021/CR050205W
关键词:
摘要: … review is concerned with the theoretical and computational modeling of bimolecular reactions… It includes a basic theoretical framework that can be used for gas-phase thermal reactions, …
acs.org
elsevier.com
sci-hub.se 
ccu.edu.tw 参考文章(1,098)
Vadim D. Knyazev, Ilia A. Dubinsky, Irene R. Slagle, David Gutman, Unimolecular Decomposition of t-C4H9 Radical The Journal of Physical Chemistry. ,vol. 98, pp. 5279- 5289 ,(1994) , 10.1021/J100071A018
Keiji Morokuma, Shigeki Kato, Potential Energy Characteristics for Chemical Reactions Springer, Boston, MA. pp. 243- 264 ,(1981) , 10.1007/978-1-4757-1735-8_10
Bruce C. Garrett, Donald G. Truhlar, Roger S. Grev, Application of variational transition-state theory and the unified statistical model to H + Cl/sub 2/. -->. HCl + Cl The Journal of Physical Chemistry. ,vol. 84, pp. 1749- 1752 ,(1980) , 10.1021/J100450A014
Philip Pechukas, Statistical Approximations in Collision Theory Springer, Boston, MA. pp. 269- 322 ,(1976) , 10.1007/978-1-4757-0644-4_6
Wei-Ping Hu, Donald G. Truhlar, Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y .fwdarw. CH3X + Y- (X, Y = Cl, Br, I) Journal of the American Chemical Society. ,vol. 117, pp. 10726- 10734 ,(1995) , 10.1021/JA00148A015
Bruce C. Garrett, Donald G. Truhlar, Roger S. Grev, George C. Schatz, Robert B. Walker, Reaction probabilities, resonances, and thermal rate constants for the collinear reactions H + FH and D + FD on a low-barrier surface. Close-coupling and tunneling calculations, variational transition-state theory, and the unified statistical model The Journal of Physical Chemistry. ,vol. 85, pp. 3806- 3817 ,(1981) , 10.1021/J150625A019
James A. Miller, Carmen Parrish, Nancy J. Brown, A statistical-theoretical investigation of the thermal rate coefficient and branching ratio for the reaction atomic oxygen + hydrogen cyanide .fwdarw. products The Journal of Physical Chemistry. ,vol. 90, pp. 3339- 3345 ,(1986) , 10.1021/J100406A008
M. R. Pastrana, L. A. M. Quintales, J. Brandao, A. J. C. Varandas, Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction The Journal of Physical Chemistry. ,vol. 94, pp. 8073- 8080 ,(1990) , 10.1021/J100384A019
Mark A. Hanning-Lee, Nicholas J. B. Green, Michael J. Pilling, Struan H. Robertson, Direct observation of equilibration in the system hydrogen atom + ethylene .dblharw. ethyl radical. Standard enthalpy of formation of the ethyl radical The Journal of Physical Chemistry. ,vol. 97, pp. 860- 870 ,(1993) , 10.1021/J100106A011
David C. Chatfield, Ronald S. Friedman, Gillian C. Lynch, Donald G. Truhlar, Quantized transition-state structure in the cumulative reaction probabilities for the Cl + HCl, I + HI, and I + di reactions The Journal of Physical Chemistry. ,vol. 96, pp. 57- 63 ,(1992) , 10.1021/J100180A015