(Q57402469)

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Optimized calculations of reaction paths and reaction‐path functions for chemical reactions

article by Vasilios S. Melissas et al published 15 April 1992 in Journal of Chemical Physics

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Optimized calculations of reaction paths and reaction‐path functions for chemical reactions (English)

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Donald G. Truhlar

2

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Vasilios S. Melissas

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1

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Bruce C. Garrett

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3

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English

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publication date

15 April 1992

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15

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Journal of Chemical Physics

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volume

96

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issue

8

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page(s)

5758-5772

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Generalized transition state theory. Classical mechanical theory and applications to collinear reactions of hydrogen molecules

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21 January 2018

Polyatomic canonical variational theory for chemical reaction rates. Separable‐mode formalism with application to OH+H2→H2O+H

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21 January 2018

Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

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21 January 2018

Integration of Stiff Equations

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21 January 2018

Criterion of minimum state density in the transition state theory of bimolecular reactions

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21 January 2018

Incorporation of quantum effects in generalized-transition-state theory

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21 January 2018

Vibrationally adiabatic models for reactive tunneling

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21 January 2018

From Force Fields to Dynamics: Classical and Quantal Paths

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21 January 2018

A new potential energy surface for the CH3+H2↔CH4+H reaction: Calibration and calculations of rate constants and kinetic isotope effects by variational transition state theory and semiclassical tunneling calculations

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21 January 2018

A new approach to variable metric algorithms

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21 January 2018

Importance of quartic anharmonicity for bending partition functions in transition-state theory

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21 January 2018

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10.1063/1.462674

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(Q57402469)

Optimized calculations of reaction paths and reaction‐path functions for chemical reactions

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