(Q53518717)

English

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).

scientific article published in January 2009

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scholarly article

1 reference

Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3). (English)

1 reference

Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

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David C Clary

2

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author name string

Simon T Banks

1

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Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

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publication date

1 January 2009

1 reference

Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

Journal of Chemical Physics

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Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

130

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Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

024106

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Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

2

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Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

Quantum reactive scattering of H + hydrocarbon reactions.

1 reference

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Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.

1 reference

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21 January 2018

Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space

1 reference

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21 January 2018

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

1 reference

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21 January 2018

Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface.

1 reference

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21 January 2018

The definition of reaction coordinates for reaction‐path dynamics

1 reference

https://api.crossref.org/works/10.1063%2F1.3052076

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3052076

21 January 2018

Reaction-Path Dynamics in Redundant Internal Coordinates

1 reference

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21 January 2018

Bond‐distance and bond‐angle constraints in reaction‐path dynamics calculations

1 reference

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21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3052076

21 January 2018

Ab initiorate constants from hyperspherical quantum scattering: Application to H+CH4→H2+CH3

1 reference

https://api.crossref.org/works/10.1063%2F1.3052076

21 January 2018

Ab initiorate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH

1 reference

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21 January 2018

Geometry optimization in redundant internal coordinates

1 reference

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Identifiers

10.1063/1.3052076

1 reference

Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

1 reference

Europe PubMed Central

15 May 2018

http://europepmc.org/abstract/MED/19154018

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