Dynamics of Ion-Molecule Recombination. 3. Trends in the Recombination Efficiency

Kandadai N. Swamy; William L. Hase

doi:10.1021/ja00327a001

Dynamics of Ion-Molecule Recombination. 3. Trends in the Recombination Efficiency

Kandadai N. Swamy, William L. Hase

Chemistry and Biochemistry

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33 Scopus citations

Abstract

The quasiclassical trajectory method is used to study the dynamics of ion-molecule recombination reactions. Recombination cross sections are calculated as a function of the initial relative translational energy. The following trend is found for the efficiency of ion-molecule recombination: K⁺+ H₂O < Na⁺+ H₂O < Li⁺+ H₂O < Li⁺+ D₂O < Li⁺(H₂O) + H₂O < Li⁺+ (CH₃)₂O. AS the relative translational energy is increased, significant differences are found between the quasiclassical trajectory recombination cross sections and those predicted by the ADO and AMI theories. A short discussion is given of the details for an ion-molecule recombination dynamical model. The ADO, AMI, and quasiclassical trajectory rate constants are compared at 300 K.

Original language	English
Pages (from-to)	4071-4077
Number of pages	7
Journal	Journal of the American Chemical Society
Volume	106
Issue number	15
DOIs	https://doi.org/10.1021/ja00327a001
State	Published - 1984

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abstract = "The quasiclassical trajectory method is used to study the dynamics of ion-molecule recombination reactions. Recombination cross sections are calculated as a function of the initial relative translational energy. The following trend is found for the efficiency of ion-molecule recombination: K++ H2O < Na++ H2O < Li++ H2O < Li++ D2O < Li+(H2O) + H2O < Li++ (CH3)2O. AS the relative translational energy is increased, significant differences are found between the quasiclassical trajectory recombination cross sections and those predicted by the ADO and AMI theories. A short discussion is given of the details for an ion-molecule recombination dynamical model. The ADO, AMI, and quasiclassical trajectory rate constants are compared at 300 K.",

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T1 - Dynamics of Ion-Molecule Recombination. 3. Trends in the Recombination Efficiency

AU - Swamy, Kandadai N.

AU - Hase, William L.

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N2 - The quasiclassical trajectory method is used to study the dynamics of ion-molecule recombination reactions. Recombination cross sections are calculated as a function of the initial relative translational energy. The following trend is found for the efficiency of ion-molecule recombination: K++ H2O < Na++ H2O < Li++ H2O < Li++ D2O < Li+(H2O) + H2O < Li++ (CH3)2O. AS the relative translational energy is increased, significant differences are found between the quasiclassical trajectory recombination cross sections and those predicted by the ADO and AMI theories. A short discussion is given of the details for an ion-molecule recombination dynamical model. The ADO, AMI, and quasiclassical trajectory rate constants are compared at 300 K.

AB - The quasiclassical trajectory method is used to study the dynamics of ion-molecule recombination reactions. Recombination cross sections are calculated as a function of the initial relative translational energy. The following trend is found for the efficiency of ion-molecule recombination: K++ H2O < Na++ H2O < Li++ H2O < Li++ D2O < Li+(H2O) + H2O < Li++ (CH3)2O. AS the relative translational energy is increased, significant differences are found between the quasiclassical trajectory recombination cross sections and those predicted by the ADO and AMI theories. A short discussion is given of the details for an ion-molecule recombination dynamical model. The ADO, AMI, and quasiclassical trajectory rate constants are compared at 300 K.

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Dynamics of Ion-Molecule Recombination. 3. Trends in the Recombination Efficiency

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