Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2

Yao-Yuan Chuang; Donald G. Truhlar

doi:10.1063/1.474377

Reaction-path dynamics with harmonic vibration frequencies in curvilinear internal coordinates: H+trans-N2H2→N2H+H 2

The Journal of Chemical Physics ◽

10.1063/1.474377 ◽

1997 ◽

Vol 107 (1) ◽

pp. 83-89 ◽

Cited By ~ 18

Author(s):

Yao-Yuan Chuang ◽

Donald G. Truhlar

Keyword(s):

Reaction Path ◽

Harmonic Vibration ◽

Vibration Frequencies ◽

Internal Coordinates

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

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

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

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

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

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

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

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

Theoretical study on mechanisms of the high-temperature reactions C2H3 + H2O and C2H4 + OHElectronic supplementary information (ESI) available: Figures of optimized geometries of the fragments of C2H5O radicals, C2H5O isomers and C2H5O transition states and table of harmonic vibration frequencies of C2H3, H2O, TSR/P1, C2H4 and OH. See http://www.rsc.org/suppdata/cp/b1/b109758j/

Physical Chemistry Chemical Physics ◽

10.1039/b109758j ◽

2002 ◽

Vol 4 (6) ◽

pp. 1021-1027 ◽

Cited By ~ 13

Author(s):

Gui-xia Liu ◽

Yi-hong Ding ◽

Ze-sheng Li ◽

Qiang Fu ◽

Xu-ri Huang ◽

...

Keyword(s):

High Temperature ◽

Theoretical Study ◽

Transition States ◽

Harmonic Vibration ◽

Supplementary Information ◽

Vibration Frequencies ◽

High Temperature Reactions ◽

Optimized Geometries

Understanding the puzzling chemistry of bicyclo[2.1.0]pentaneElectronic supplementary information (ESI) available: geometries, harmonic vibration frequencies, energies, and natural orbital occupancies for all stationary points discussed in the paper. See http://www.rsc.org/suppdata/ob/b3/b310676d/

Organic & Biomolecular Chemistry ◽

10.1039/b310676d ◽

2004 ◽

Vol 2 (1) ◽

pp. 103 ◽

Cited By ~ 12

Author(s):

Barry K. Carpenter

Keyword(s):

Harmonic Vibration ◽

Stationary Points ◽

Supplementary Information ◽

Vibration Frequencies ◽

Natural Orbital