Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

Xin Wu; Walter Thiel; Soroosh Pezeshki; Hai Lin

doi:10.1021/ct400224n

Specific Reaction Path Hamiltonian for Proton Transfer in Water: Reparameterized Semiempirical Models

Journal of Chemical Theory and Computation ◽

10.1021/ct400224n ◽

2013 ◽

Vol 9 (6) ◽

pp. 2672-2686 ◽

Cited By ~ 34

Author(s):

Xin Wu ◽

Walter Thiel ◽

Soroosh Pezeshki ◽

Hai Lin

Keyword(s):

Proton Transfer ◽

Reaction Path ◽

Specific Reaction ◽

Semiempirical Models ◽

Reaction Path Hamiltonian

Download Full-text

Analysis and dynamics of unusual double proton transfer reactions based on the reaction path Hamiltonian

Physical Chemistry Chemical Physics ◽

10.1039/b402534b ◽

2004 ◽

Vol 6 (13) ◽

pp. 3341 ◽

Cited By ~ 8

Author(s):

Stefan Schweiger ◽

Bernd Hartke ◽

Guntram Rauhut

Keyword(s):

Proton Transfer ◽

Reaction Path ◽

Transfer Reactions ◽

Double Proton Transfer ◽

Proton Transfer Reactions ◽

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 ◽

Cited By ~ 437

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 ◽

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

Download Full-text

Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: Proton transfer in triosephosphate isomerase

The Journal of Chemical Physics ◽

10.1063/1.2181145 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124516 ◽

Cited By ~ 40

Author(s):

Mingliang Wang ◽

Zhenyu Lu ◽

Weitao Yang

Keyword(s):

Proton Transfer ◽

Triosephosphate Isomerase ◽

Reaction Path ◽

Quantum Effects ◽

Nuclear Quantum Effects

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 ◽

Cited By ~ 16

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 ◽

Cited By ~ 8

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 ◽

Cited By ~ 11

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 ◽

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

Download Full-text