Interpolated potential energy surface and classical dynamics for H 3++HD and H3++D2

Gloria E. Moyano; Michael A. Collins

doi:10.1063/1.1599339

Interpolated potential energy surface and classical dynamics for H ₃⁺+HD and H₃⁺+D₂

Gloria E. Moyano^*, Michael A. Collins

^*Corresponding author for this work

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

40 Citations (Scopus)

Abstract

Two potential energy surfaces (PES) for the system H⁺ ₅ and its isotopic analogs were constructed. An improved version of the surface was obtained by substituting the energy values at the data points with values evaluated using a coupled cluster treatment. Classical simulations for the collisions between H⁺₃+HD and H⁺ ₃+D₂ were carried to calculate the integral cross sections and rate coefficients at temperatures between 80 and 300 K.

Original language	English
Pages (from-to)	5510-5517
Number of pages	8
Journal	Journal of Chemical Physics
Volume	119
Issue number	11
DOIs	https://doi.org/10.1063/1.1599339
Publication status	Published - 15 Sept 2003

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abstract = "Two potential energy surfaces (PES) for the system H+ 5 and its isotopic analogs were constructed. An improved version of the surface was obtained by substituting the energy values at the data points with values evaluated using a coupled cluster treatment. Classical simulations for the collisions between H+3+HD and H+ 3+D2 were carried to calculate the integral cross sections and rate coefficients at temperatures between 80 and 300 K.",

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AU - Collins, Michael A.

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N2 - Two potential energy surfaces (PES) for the system H+ 5 and its isotopic analogs were constructed. An improved version of the surface was obtained by substituting the energy values at the data points with values evaluated using a coupled cluster treatment. Classical simulations for the collisions between H+3+HD and H+ 3+D2 were carried to calculate the integral cross sections and rate coefficients at temperatures between 80 and 300 K.

AB - Two potential energy surfaces (PES) for the system H+ 5 and its isotopic analogs were constructed. An improved version of the surface was obtained by substituting the energy values at the data points with values evaluated using a coupled cluster treatment. Classical simulations for the collisions between H+3+HD and H+ 3+D2 were carried to calculate the integral cross sections and rate coefficients at temperatures between 80 and 300 K.

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U2 - 10.1063/1.1599339

DO - 10.1063/1.1599339

M3 - Article

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VL - 119

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Interpolated potential energy surface and classical dynamics for H ₃⁺+HD and H₃⁺+D₂

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