Electronic Resource
Springer
Theoretical chemistry accounts
69 (1986), S. 281-307
ISSN:
1432-2234
Keywords:
Chemical reactions
;
Potential energy surfaces
;
Reaction paths
;
Transition states
;
Bifurcations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Bifurcations of reaction channels are related to valley-ridge inflection points and it is examined what happens when these do not coincide with transition states. Under such conditions there result bifurcating regions. There exist a number of different prototypes for such regions which are discussed explicitly on the basis of the pertinent Taylor expansions. When bifurcations occur close enough to transition states then there result bifurcating transition regions. An example for a bifurcating transition region is exhibited which is obtained from a quantum mechanical ab initio calculation for the ring opening of cyclopropylidene to aliene. In general there exist no orthogonal trajectory patterns which could serve as simplified models for channel bifurcations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527705
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