Quantum dynamics of chemical reactions by converged algebraic variational calculations

Donald G Truhlar; David W. Schwenke; Donald J. Kouri

doi:10.1021/j100382a007

Quantum dynamics of chemical reactions by converged algebraic variational calculations

Donald G Truhlar, David W. Schwenke, Donald J. Kouri

Chemistry (Twin Cities)

Research output: Contribution to journal › Review article › peer-review

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Abstract

This paper describes recent progress in using algebraic variational methods and ℒ² basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H₂, O + H₂, H + HBr, and F + H₂ reactions and the isotopically substituted reactions D + H₂ and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

Original language	English (US)
Pages (from-to)	7346-7352
Number of pages	7
Journal	Journal of Physical Chemistry
Volume	94
Issue number	19
DOIs	https://doi.org/10.1021/j100382a007
State	Published - Jan 1 1990

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abstract = "This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.",

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AU - Kouri, Donald J.

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N2 - This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

AB - This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle.

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Quantum dynamics of chemical reactions by converged algebraic variational calculations

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