(Q57402248)

English

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval

article

In more languages

Statements

scholarly article

0 references

Validation of variational transition state theory with multidimensional tunneling contributions against accurate quantum mechanical dynamics for H+CH4→H2+CH3 in an extended temperature interval (English)

0 references

1 reference

based on heuristic

inferred from title

object named as

Donald G. Truhlar

2

0 references

author name string

Jingzhi Pu

1

0 references

language of work or name

0 references

publication date

22 July 2002

0 references

Journal of Chemical Physics

0 references

117

0 references

4

0 references

1479-1481

0 references

A test of transition state theory against exact quantum mechanical calculations11This work was supported in part by the United States Atomic Energy Commission, Report Code No. CALT-767P4-74

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Variational transition-state theory

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Improved algorithm for corner-cutting tunneling calculations

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Improved treatment of threshold contributions in variational transition-state theory

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Reaction-Path Dynamics in Redundant Internal Coordinates

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

The Activated Complex in Chemical Reactions

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

A separable rotation approximation for the calculation of chemical reaction rates

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase

1 reference

https://api.crossref.org/works/10.1063%2F1.1485063

21 January 2018

Identifiers

10.1063/1.1485063

0 references

Sitelinks

Wikipedia(0 entries)

Wikibooks(0 entries)

Wikinews(0 entries)

Wikiquote(0 entries)

Wikisource(0 entries)

Wikiversity(0 entries)

Wikivoyage(0 entries)

Wiktionary(0 entries)

Multilingual sites(0 entries)

Retrieved from "https://www.wikidata.org/w/index.php?title=Q57402248&oldid=1912274498"