Interpolated potential energy surface for abstraction and exchange reactions of NH3 + H and deuterated analogues

Gloria E. Moyano; Michael A. Collins

doi:10.1007/s00214-004-0626-8

Interpolated potential energy surface for abstraction and exchange reactions of NH₃ + H and deuterated analogues

Gloria E. Moyano, Michael A. Collins^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

Original language	English
Pages (from-to)	225-232
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	113
Issue number	4
DOIs	https://doi.org/10.1007/s00214-004-0626-8
Publication status	Published - May 2005

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title = "Interpolated potential energy surface for abstraction and exchange reactions of NH3 + H and deuterated analogues",

abstract = "An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.",

keywords = "Ammonia, Interpolation, Potential energy surface, Reaction dynamics",

author = "Moyano, {Gloria E.} and Collins, {Michael A.}",

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T1 - Interpolated potential energy surface for abstraction and exchange reactions of NH3 + H and deuterated analogues

AU - Moyano, Gloria E.

AU - Collins, Michael A.

PY - 2005/5

Y1 - 2005/5

N2 - An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

AB - An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

KW - Ammonia

KW - Interpolation

KW - Potential energy surface

KW - Reaction dynamics

UR - http://www.scopus.com/inward/record.url?scp=18744388284&partnerID=8YFLogxK

U2 - 10.1007/s00214-004-0626-8

DO - 10.1007/s00214-004-0626-8

M3 - Article

SN - 1432-881X

VL - 113

SP - 225

EP - 232

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 4

ER -

Interpolated potential energy surface for abstraction and exchange reactions of NH₃ + H and deuterated analogues

Abstract

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