Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

Charles F. Jackels; Zhen Gu; Donald G. Truhlar

doi:10.1063/1.468630

Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

The Journal of Chemical Physics ◽

10.1063/1.468630 ◽

1995 ◽

Vol 102 (8) ◽

pp. 3188-3201 ◽

Cited By ~ 132

Author(s):

Charles F. Jackels ◽

Zhen Gu ◽

Donald G. Truhlar

Keyword(s):

Reaction Path ◽

Vibrational Frequencies ◽

Internal Coordinates

Download Full-text

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

The Journal of Physical Chemistry A ◽

10.1021/jp3127576 ◽

2013 ◽

Vol 117 (32) ◽

pp. 7019-7029 ◽

Cited By ~ 9

Author(s):

Evangelos Miliordos ◽

Sotiris S. Xantheas

Keyword(s):

Numerical Calculation ◽

Vibrational Frequencies ◽

Efficient Procedure ◽

Internal Coordinates

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

Theoretical study of dynamical properties on reaction path in molecular internal coordinates

Science in China Series B Chemistry ◽

10.1007/bf02874325 ◽

1999 ◽

Vol 42 (6) ◽

pp. 605-611 ◽

Cited By ~ 1

Author(s):

Zonghe Li ◽

Hong Xu ◽

Xianzhong Xu ◽

Xiaoyan Cao ◽

Ruozhuang Liu

Keyword(s):

Theoretical Study ◽

Reaction Path ◽

Internal Coordinates ◽

Dynamical Properties

Download Full-text

Reaction‐path dynamics in curvilinear internal coordinates including torsions

The Journal of Chemical Physics ◽

10.1063/1.471369 ◽

1996 ◽

Vol 104 (17) ◽

pp. 6491-6496 ◽

Cited By ~ 44

Author(s):

Kiet A. Nguyen ◽

Charles F. Jackels ◽

Donald G. Truhlar

Keyword(s):

Reaction Path ◽

Internal Coordinates

Download Full-text

Reaction-Path Dynamics in Redundant Internal Coordinates

The Journal of Physical Chemistry A ◽

10.1021/jp9724028 ◽

1998 ◽

Vol 102 (1) ◽

pp. 242-247 ◽

Cited By ~ 73

Author(s):

Yao-Yuan Chuang ◽

Donald G. Truhlar

Keyword(s):

Reaction Path ◽

Internal Coordinates

Download Full-text

Comment on “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” [J. Chem. Phys. 113, 3136 (2000)]

The Journal of Chemical Physics ◽

10.1063/1.1504433 ◽

2002 ◽

Vol 117 (13) ◽

pp. 6378-6379 ◽

Cited By ~ 1

Author(s):

G. Natanson

Keyword(s):

Reaction Path ◽

Chem Phys ◽

Internal Coordinates ◽

Reaction Path Hamiltonian

Download Full-text

Reaction path following in mass-weighted internal coordinates

The Journal of Physical Chemistry ◽

10.1021/j100377a021 ◽

1990 ◽

Vol 94 (14) ◽

pp. 5523-5527 ◽

Cited By ~ 3828

Author(s):

Carlos. Gonzalez ◽

H. Bernhard. Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Internal Coordinates ◽

Reaction Path Following

Download Full-text

A reaction-path Hamiltonian described with quasirectilinear vibrational coordinates constructed from a nonlinear combination of curvilinear internal coordinates: Formulation

The Journal of Chemical Physics ◽

10.1063/1.1287278 ◽

2000 ◽

Vol 113 (8) ◽

pp. 3130-3135 ◽

Cited By ~ 9

Author(s):

Yoshishige Okuno

Keyword(s):

Reaction Path ◽

Internal Coordinates ◽

Reaction Path Hamiltonian

Download Full-text

Reaction path potentials in internal coordinates: Application to the dissociation of HCOH.+

The Journal of Chemical Physics ◽

10.1063/1.463844 ◽

1992 ◽

Vol 97 (7) ◽

pp. 4913-4920 ◽

Cited By ~ 8

Author(s):

Ngai Ling Ma ◽

Michael A. Collins

Keyword(s):

Reaction Path ◽

Internal Coordinates

Download Full-text

Explicit definition of the reaction coordinate for the Jackels?Gu?Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path

Theoretical Chemistry Accounts ◽

10.1007/s00214-003-0560-1 ◽

2004 ◽

Vol 112 (2) ◽

pp. 68-74 ◽

Cited By ~ 2

Author(s):

Gregory A. Natanson

Keyword(s):

Reaction Path ◽

Vibrational Frequencies ◽

Reaction Coordinate ◽

Projection Technique ◽

Explicit Definition ◽

Definition Of ◽

Intrinsic Reaction Path

Download Full-text