Reaction-Path Dynamics in Redundant Internal Coordinates

Yao-Yuan Chuang; Donald G. Truhlar

doi:10.1021/jp9724028

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

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

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

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

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

Use of 2½ D imaging in analysis of NiTi martensite

Proceedings, annual meeting, Electron Microscopy Society of America ◽

10.1017/s0424820100110192 ◽

1978 ◽

Vol 36 (1) ◽

pp. 610-611

Author(s):

G. M. Michal

Keyword(s):

Memory Effect ◽

Monoclinic Phase ◽

Reaction Path ◽

Structural Characteristics ◽

Salient Feature ◽

Martensite Phase ◽

Orientation Relationships ◽

Low Symmetry ◽

Hydride Phases ◽

Unusual Shape

Several TEM investigations have attempted to correlate the structural characteristics to the unusual shape memory effect in NiTi, the consensus being the essence of the memory effect is ostensible manifest in the structure of NiTi transforming martensitic- ally from a B2 ordered lattice to a low temperature monoclinic phase. Commensurate with the low symmetry of the martensite phase, many variants may form from the B2 lattice explaining the very complex transformed microstructure. The microstructure may also be complicated by the enhanced formation of oxide or hydride phases and precipitation of intermetallic compounds by electron beam exposure. Variants are typically found in selfaccommodation groups with members of a group internally twinned and the twins themselves are often observed to be internally twinned. Often the most salient feature of a group of variants is their close clustering around a given orientation. Analysis of such orientation relationships may be a key to determining the nature of the reaction path that gives the transformation its apparently perfect reversibility.