Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates

Baron Peters; Alexis T. Bell; Arup Chakraborty

doi:10.1063/1.1778161

Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates

The Journal of Chemical Physics ◽

10.1063/1.1778161 ◽

2004 ◽

Vol 121 (10) ◽

pp. 4453-4460 ◽

Cited By ~ 18

Author(s):

Baron Peters ◽

Alexis T. Bell ◽

Arup Chakraborty

Keyword(s):

Rate Constants ◽

Reaction Path ◽

Reaction Path Hamiltonian ◽

Reactive Flux

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Applications of a simple dynamical model to the reaction path Hamiltonian: tunneling corrections to rate constants, product state distributions, line widths of local mode overtones, and mode specificity in unimolecular decomposition

The Journal of Physical Chemistry ◽

10.1021/j100209a020 ◽

1982 ◽

Vol 86 (12) ◽

pp. 2244-2251 ◽

Cited By ~ 41

Author(s):

Charles J. Cerjan ◽

Shenghua Shi ◽

William H. Miller

Keyword(s):

Rate Constants ◽

Reaction Path ◽

Dynamical Model ◽

Local Mode ◽

Product State ◽

Unimolecular Decomposition ◽

Line Widths ◽

Simple Dynamical Model ◽

Reaction Path Hamiltonian ◽

Mode Specificity

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‘‘Direct’’ calculation of quantum mechanical rate constants via path integral methods: Application to the reaction path Hamiltonian, with numerical test for the H+H2reaction in 3D

The Journal of Chemical Physics ◽

10.1063/1.448582 ◽

1985 ◽

Vol 82 (12) ◽

pp. 5475-5484 ◽

Cited By ~ 97

Author(s):

Koichi Yamashita ◽

William H. Miller

Keyword(s):

Path Integral ◽

Rate Constants ◽

Reaction Path ◽

Numerical Test ◽

Direct Calculation ◽

Quantum Mechanical ◽

Integral Methods ◽

Reaction Path Hamiltonian

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Rate constants from the reaction path Hamiltonian. II. Nonseparable semiclassical transition state theory

The Journal of Chemical Physics ◽

10.1063/1.1778162 ◽

2004 ◽

Vol 121 (10) ◽

pp. 4461-4466 ◽

Cited By ~ 14

Author(s):

Baron Peters ◽

Alexis T. Bell ◽

Arup Chakraborty

Keyword(s):

Transition State ◽

Rate Constants ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Reaction Path Hamiltonian

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On evaluating the reaction path Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.454172 ◽

1988 ◽

Vol 88 (2) ◽

pp. 922-935 ◽

Cited By ~ 437

Author(s):

Michael Page ◽

James W. McIver

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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Effects of frequency variation in modes orthogonal to the reaction path on condensed phase rate constants

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(98)00374-1 ◽

1999 ◽

Vol 466 (1-3) ◽

pp. 103-110 ◽

Cited By ~ 1

Author(s):

K.M. Forsythe ◽

N. Makri

Keyword(s):

Condensed Phase ◽

Rate Constants ◽

Reaction Path ◽

Frequency Variation

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Tunneling splittings in vibrational spectra of non-rigid molecules. X. Reaction path Hamiltonian as zero-order approximation

Chemical Physics ◽

10.1016/s0301-0104(01)00433-5 ◽

2001 ◽

Vol 271 (1-2) ◽

pp. 165-182 ◽

Cited By ~ 12

Author(s):

V.A. Benderskii ◽

E.V. Vetoshkin ◽

H.P. Trommsdorff

Keyword(s):

Vibrational Spectra ◽

Reaction Path ◽

Order Approximation ◽

Zero Order ◽

Tunneling Splittings ◽

Zero Order Approximation ◽

Reaction Path Hamiltonian

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reaction path Hamiltonian

Catalysis from A to Z ◽

10.1002/9783527809080.cataz14089 ◽

2020 ◽

Author(s):

C. Sloby

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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A reaction path Hamiltonian defined on a Newton path

The Journal of Chemical Physics ◽

10.1063/1.1472514 ◽

2002 ◽

Vol 116 (20) ◽

pp. 8713-8722 ◽

Cited By ~ 16

Author(s):

Javier González ◽

Xavier Giménez ◽

Josep Maria Bofill

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

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Bipolar Reaction Path Hamiltonian Approach for Reactive Scattering Problems

Journal of Chemical Theory and Computation ◽

10.1021/ct200566s ◽

2011 ◽

Vol 7 (11) ◽

pp. 3484-3504 ◽

Cited By ~ 8

Author(s):

Jeremy B. Maddox ◽

Bill Poirier

Keyword(s):

Reaction Path ◽

Reactive Scattering ◽

Hamiltonian Approach ◽

Scattering Problems ◽

Reaction Path Hamiltonian

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Reaction Path Hamiltonian and its Use for Investigating Reaction Mechanisms

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cra005 ◽

2002 ◽

Author(s):

Elfi Kraka

Keyword(s):

Reaction Mechanisms ◽

Reaction Path ◽

Reaction Path Hamiltonian

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