Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
37 (1990), S. 773-783
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
This paper explains a method for finding saddle points on a multidimensional surface and shows how it may be used to define saddle-point seeking curves that have properties similar to well-known orthogonal trajectories. It is shown that a gradient extremal is a special case of one of these curves, and its chemical significance as the path, defined by local criteria, which starts from a stable structure and leads to a transition state, is discussed briefly in relation to the intrinsic reaction coordinate. It is emphasized that this theory gives a natural method for locating points that have Hessians of similar structure to those of transition states.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560370606
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