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Volumn 100, Issue 7, 1994, Pages 4932-4940

Derivation of Kramers' formula for condensed phase reaction rates using the method of reactive flux

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EID: 0001287601     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.467212     Document Type: Article
Times cited : (35)

References (53)
  • 16
    • 36749118190 scopus 로고
    • Keck (Ref. 4) appears to have been the first to use the formulation for numerical calculations. The formulation in Johnston's 1966 book on gas kinetics is the first source we have found which includes an index to distinguish reactive from nonreactive trajectories that originate at the transition state (Ref. 5, p. 120 ff). Pechukas and McLafferty (Ref. 6) introduced the terminology of the “characteristic function’ for this index, and developed the implications of this index extensively. For a nice pedagogical article see Ref. 7. Miller's paper on quantum mechanical transition state theory., has a nice discussion of the work of both Keck, and Pechukas and McLafferty. The relation between the reactive flux formulation of the rate constant and the Onsager regression hypothesis is due to Chandler (Ref. 8), and is nicely reviewed in Berne (Ref. 9) and Chandler's book (Ref. 10). The numerical method which exploits the reactive flux formulation to initiate trajectories at the top of the barrier is associated with the names of Keck (Ref. 4), Anderson (Ref. 11), Bennett (Ref. 12), and Montgomery, Chandler, and Berne (Ref. 13). The name “method of reactive flux’ was introduced fairly late in its development (Ref. 9), and generally refers to the reactive flux formulation together with its numerical exploitation.
    • (1974) J. Chem. Phys. , vol.61 , pp. 1823


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