Interpolated potential energy surfaces and dynamics for atom exchange between H and H3+, and D and H3+

Gloria E. Moyano; David Pearson; Michael A. Collins

doi:10.1063/1.1810479

Interpolated potential energy surfaces and dynamics for atom exchange between H and H₃⁺, and D and H₃⁺

Gloria E. Moyano^*, David Pearson, Michael A. Collins

^*Corresponding author for this work

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

21 Citations (Scopus)

Abstract

Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H₃⁺ with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on these surfaces are presented and discussed.

Original language	English
Pages (from-to)	12396-12401
Number of pages	6
Journal	Journal of Chemical Physics
Volume	121
Issue number	24
DOIs	https://doi.org/10.1063/1.1810479
Publication status	Published - 22 Dec 2004

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abstract = "Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H3+ with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on these surfaces are presented and discussed.",

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AB - Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H3+ with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on these surfaces are presented and discussed.

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Interpolated potential energy surfaces and dynamics for atom exchange between H and H₃⁺, and D and H₃⁺

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