Reaction dynamics on barrierless reaction surfaces. II: Microcanonical variational transition states

Lim, Kieran and Keir, RI 1992, Reaction dynamics on barrierless reaction surfaces. II: Microcanonical variational transition states, Journal of Chemical Physics, vol. 97, no. 2, pp. 1072-1078, doi: 10.1063/1.463286.

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Title Reaction dynamics on barrierless reaction surfaces. II: Microcanonical variational transition states
Author(s) Lim, KieranORCID iD for Lim, Kieran orcid.org/0000-0001-5355-8030
Keir, RI
Journal name Journal of Chemical Physics
Volume number 97
Issue number 2
Start page 1072
End page 1078
Total pages 7
Publisher AIP Publishing LLC
Publication date 1992
ISSN 1089-7690
Keyword(s) methanol + methoxide reaction
barrierless reaction surfaces
multiple transition states
microcanonical variational transition state theory (mVTST)
entropic bottlenecks
Ion molecule reactions
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
PROTON-TRANSFER REACTIONS
DEUTERIUM-EXCHANGE-REACTIONS
ION-MOLECULE REACTIONS
PHASE-SPACE THEORY
GAS-PHASE
ASSOCIATION REACTIONS
UNIMOLECULAR REACTIONS
CHEMICAL-REACTIONS
COMPLEX-FORMATION
ANGULAR-MOMENTUM
Notes A previous quasiclassical trajectory investigation of a generic proton-transfer reaction [Lim and Brauman, J. Chem. Phys. 94, 7164 (1991)] suggested the existence of both the usual centrifugal barrier transition state and a ‘‘dynamic’’ nonenergetic transition state for association on a barrierless potential surface. This paper reports a microcanonical variational transition state theory investigation of the same potential surface. The dynamic transition state is found to fulfill the variational criterion of a minimum in the sum of states. Implications for ion/molecule reactions are discussed.
Language eng
DOI 10.1063/1.463286
Field of Research 02 Physical Sciences
03 Chemical Sciences
09 Engineering
HERDC Research category CN.1 Other journal article
Persistent URL http://hdl.handle.net/10536/DRO/DU:30076158

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