Properties of variational transition states for association reactions

William L. Hase

doi:10.1016/0009-2614(87)80579-1

Properties of variational transition states for association reactions

William L. Hase

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

34 Scopus citations

Abstract

The relationships between the structures of microcanonical variational transition states for association reactions and potential energy surface properties are analyzed. The analysis is facilitated by the recent finding that in many cases the vibrational frequencies for the transitional modes in the association reaction vary exponentially with the reaction coordinate. An increase in the attenuation of the transitional mode frequencies results in a tighter transition state. Long-range minimum energy path potentials of the form -c/r″ have only one transition state at each energy. Certain types of association reactions may not have transition states.

Original language	English
Pages (from-to)	389-394
Number of pages	6
Journal	Chemical Physics Letters
Volume	139
Issue number	5
DOIs	https://doi.org/10.1016/0009-2614(87)80579-1
State	Published - 1987

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title = "Properties of variational transition states for association reactions",

abstract = "The relationships between the structures of microcanonical variational transition states for association reactions and potential energy surface properties are analyzed. The analysis is facilitated by the recent finding that in many cases the vibrational frequencies for the transitional modes in the association reaction vary exponentially with the reaction coordinate. An increase in the attenuation of the transitional mode frequencies results in a tighter transition state. Long-range minimum energy path potentials of the form -c/r″ have only one transition state at each energy. Certain types of association reactions may not have transition states.",

author = "Hase, {William L.}",

note = "Funding Information: This researchw ass upportedb y the National Sci-enceF oundation.T he work reportedh erewas initiated by conversationsw ith Dr. Lawrence B. Hardingo f ArgonneN ationalL aboratoryT. he author alsow ishest o thankP rofessorL eon Browno f Wayne State University and Dr. Ronald J. Duchovic of Argonne National Laboratory for very important discussionsa, nd ScottV andeL inde of WayneS tate Universityf or his helpi n preparingth e figures.P ro-fessorW .H. Miller is thankedf or his suggestioonf graphicallyr epresentinegq . ( 6).",

year = "1987",

doi = "10.1016/0009-2614(87)80579-1",

language = "English",

volume = "139",

pages = "389--394",

journal = "Chemical Physics Letters",

issn = "0009-2614",

number = "5",

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TY - JOUR

T1 - Properties of variational transition states for association reactions

AU - Hase, William L.

N1 - Funding Information: This researchw ass upportedb y the National Sci-enceF oundation.T he work reportedh erewas initiated by conversationsw ith Dr. Lawrence B. Hardingo f ArgonneN ationalL aboratoryT. he author alsow ishest o thankP rofessorL eon Browno f Wayne State University and Dr. Ronald J. Duchovic of Argonne National Laboratory for very important discussionsa, nd ScottV andeL inde of WayneS tate Universityf or his helpi n preparingth e figures.P ro-fessorW .H. Miller is thankedf or his suggestioonf graphicallyr epresentinegq . ( 6).

PY - 1987

Y1 - 1987

N2 - The relationships between the structures of microcanonical variational transition states for association reactions and potential energy surface properties are analyzed. The analysis is facilitated by the recent finding that in many cases the vibrational frequencies for the transitional modes in the association reaction vary exponentially with the reaction coordinate. An increase in the attenuation of the transitional mode frequencies results in a tighter transition state. Long-range minimum energy path potentials of the form -c/r″ have only one transition state at each energy. Certain types of association reactions may not have transition states.

AB - The relationships between the structures of microcanonical variational transition states for association reactions and potential energy surface properties are analyzed. The analysis is facilitated by the recent finding that in many cases the vibrational frequencies for the transitional modes in the association reaction vary exponentially with the reaction coordinate. An increase in the attenuation of the transitional mode frequencies results in a tighter transition state. Long-range minimum energy path potentials of the form -c/r″ have only one transition state at each energy. Certain types of association reactions may not have transition states.

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U2 - 10.1016/0009-2614(87)80579-1

DO - 10.1016/0009-2614(87)80579-1

M3 - Article

AN - SCOPUS:4243324363

VL - 139

SP - 389

EP - 394

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5

ER -

Properties of variational transition states for association reactions

Abstract

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