(Q60895188)

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Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction

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Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction (English)

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1 reference

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Tetsuya Taketsugu

2

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author name string

Takeyuki Takata

series ordinal

1

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Kimihiko Hirao

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3

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Mark S. Gordon

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4

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language of work or name

English

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publication date

15 September 1998

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published in

Journal of Chemical Physics

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volume

109

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issue

11

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page(s)

4281-4289

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cites work

Zur Quantentheorie der Molekeln

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https://api.crossref.org/works/10.1063%2F1.477032

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21 January 2018

Potential energy surfaces for polyatomic reaction dynamics

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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

Ab initio reaction paths and direct dynamics calculations

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21 January 2018

From Force Fields to Dynamics: Classical and Quantal Paths

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21 January 2018

Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations

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21 January 2018

A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

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reference URL

https://api.crossref.org/works/10.1063%2F1.477032

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21 January 2018

A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations

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reference URL

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retrieved

21 January 2018

Variational Transition State Theory

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21 January 2018

A comparative study of potential energy surfaces for CH3+H2↔CH4+H

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https://api.crossref.org/works/10.1063%2F1.477032

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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

General atomic and molecular electronic structure system

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reference URL

https://api.crossref.org/works/10.1063%2F1.477032

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21 January 2018

Identifiers

DOI

10.1063/1.477032

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(Q60895188)

Ab initio potential energy surface by modified Shepard interpolation: Application to the CH3+H2→CH4+H reaction

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