Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations

The Journal of Chemical Physics ◽

10.1063/5.0064685 ◽

2021 ◽

Vol 155 (20) ◽

pp. 204112

Author(s):

R. Chantreau Majerus ◽

C. Robertson ◽

S. Habershon

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

Download Full-text

On evaluating the reaction path Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.454172 ◽

1988 ◽

Vol 88 (2) ◽

pp. 922-935 ◽

Author(s):

Michael Page ◽

James W. McIver

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

Download Full-text

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 ◽

Author(s):

V.A. Benderskii ◽

E.V. Vetoshkin ◽

H.P. Trommsdorff

Keyword(s):

Vibrational Spectra ◽

Reaction Path ◽

Order Approximation ◽

Tunneling Splittings ◽

Zero Order Approximation ◽

Reaction Path Hamiltonian

Download Full-text

reaction path Hamiltonian

Catalysis from A to Z ◽

10.1002/9783527809080.cataz14089 ◽

2020 ◽

Author(s):

C. Sloby

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

Download Full-text

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 ◽

Author(s):

Javier González ◽

Xavier Giménez ◽

Josep Maria Bofill

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

Download Full-text

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 ◽

Author(s):

Jeremy B. Maddox ◽

Bill Poirier

Keyword(s):

Reaction Path ◽

Reactive Scattering ◽

Hamiltonian Approach ◽

Scattering Problems ◽

Reaction Path Hamiltonian

Download Full-text

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

Download Full-text

A reaction-path Hamiltonian described with quasirectilinear vibrational coordinates constructed from a nonlinear combination of curvilinear internal coordinates: Application to examination of the reaction CH4+F→CH3+HF

The Journal of Chemical Physics ◽

10.1063/1.1287279 ◽

2000 ◽

Vol 113 (8) ◽

pp. 3136-3140 ◽

Author(s):

Yoshishige Okuno ◽

Shiyoshi Yokoyama ◽

Shinro Mashiko

Keyword(s):

Reaction Path ◽

Internal Coordinates ◽

Reaction Path Hamiltonian

Download Full-text

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 ◽

Author(s):

Charles J. Cerjan ◽

Shenghua Shi ◽

William H. Miller

Keyword(s):

Rate Constants ◽

Reaction Path ◽

Dynamical Model ◽

Product State ◽

Unimolecular Decomposition ◽

Line Widths ◽

Simple Dynamical Model ◽

Reaction Path Hamiltonian ◽

Mode Specificity

Download Full-text

A diabatic reaction path Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.455395 ◽

1988 ◽

Vol 89 (10) ◽

pp. 6298-6304 ◽

Author(s):

William H. Miller ◽

Beverly A. Ruf ◽

Yan‐Tyng Chang

Keyword(s):

Reaction Path ◽

Reaction Path Hamiltonian

Download Full-text

WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

The Journal of Chemical Physics ◽

10.1063/1.447386 ◽

1984 ◽

Vol 81 (1) ◽

pp. 309-317 ◽

Author(s):

Bruce C. Garrett ◽

Donald G. Truhlar

Keyword(s):

Excited State ◽

Transition State ◽

Transition State Theory ◽

Reaction Path ◽

State Theory ◽

Wkb Approximation ◽

Variational Transition State Theory ◽

Barrier Heights ◽

Variational Transition State ◽

Reaction Path Hamiltonian

Download Full-text