Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system (Q57402274)

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English	Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system	No description defined

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scholarly article

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Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system (English)

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Jose C. Corchado

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José C. Corchado

2

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object named as

Donald G. Truhlar

3

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author name string

Jingzhi Pu

1

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language of work or name

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publication date

October 2001

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number of pages

2

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Journal of Chemical Physics

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115

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13

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6266-6267

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Reliable ab initio calculation of a chemical reaction rate and a kinetic isotope effect: H + H(2) and H + H(2).

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Test of variational transition state theory and multidimensional semiclassical transmission coefficients methods against accurate quantal rate constants for H + H2/HD, D + H2, and O + H2/D2/HD, including intra- and intermolecular kinetic isotope effe

1 reference

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

1 reference

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Incorporation of quantum effects in generalized-transition-state theory

1 reference

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Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions

1 reference

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WKB approximation for the reaction‐path Hamiltonian: Application to variational transition state theory, vibrationally adiabatic excited‐state barrier heights, and resonance calculations

1 reference

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Tests of approximation schemes for vibrational energy levels and partition functions for triatomics: H2O and SO2

1 reference

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Current Status of Transition-State Theory

1 reference

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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

1 reference

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A general small-curvature approximation for transition-state-theory transmission coefficients

1 reference

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Molecular modeling of the kinetic isotope effect for the [1,5]-sigmatropic rearrangement of cis-1,3-pentadiene

1 reference

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Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

1 reference

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Improved algorithm for corner-cutting tunneling calculations

1 reference

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21 January 2018

A least‐action variational method for calculating multidimensional tunneling probabilities for chemical reactions

1 reference

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Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates

1 reference

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Improved treatment of threshold contributions in variational transition-state theory

1 reference

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21 January 2018

Effect of phonon coupling on hydrogen tunneling rates at gas–surface interfaces

1 reference

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21 January 2018

Full dimensional quantum calculations of the CH[sub 4]+H→CH[sub 3]+H[sub 2] reaction rate

1 reference

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21 January 2018

Identifiers

10.1063/1.1398581

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