A new diabatic representation of the coupled potential energy surfaces for Na(3p 2P)+H2 → Na(3s 2S) + H2 or NaH + H

Philippe Halvick; Donald G Truhlar

doi:10.1063/1.461986

A new diabatic representation of the coupled potential energy surfaces for Na(3p ²P)+H2 → Na(3s ²S) + H₂ or NaH + H

Philippe Halvick, Donald G Truhlar

Chemistry (Twin Cities)

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

72 Scopus citations

Abstract

We present a new diabatic representation of the coupled potential energy surfaces for Na(3p ²P) + H₂ → Na(3s ²S) + H₂ or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy ²A′ adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

Original language	English (US)
Pages (from-to)	2895-2909
Number of pages	15
Journal	The Journal of chemical physics
Volume	96
Issue number	4
DOIs	https://doi.org/10.1063/1.461986
State	Published - 1992

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abstract = "We present a new diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 → Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A′ adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.",

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AU - Truhlar, Donald G

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N2 - We present a new diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 → Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A′ adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

AB - We present a new diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 → Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A′ adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

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A new diabatic representation of the coupled potential energy surfaces for Na(3p ²P)+H2 → Na(3s ²S) + H₂ or NaH + H

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