Charge asymmetry in the rovibrationally excited HD molecule

Nikita Kirnosov; Keeper Sharkey; Ludwik Adamowicz

doi:10.1063/1.4867912

Charge asymmetry in the rovibrationally excited HD molecule

Nikita Kirnosov, Keeper Sharkey, Ludwik Adamowicz

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

6 Scopus citations

Abstract

The recently developed method for performing all-particle non-Born-Oppenheimer variational calculations on diatomic molecular systems excited to the first excited rotational state and simultaneously vibrationally excited is employed to study the charge asymmetry and the level lifetimes of the HD molecule. The method uses all-particle explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians are optimized with the aid of the analytical energy gradient determined with respect to these parameters.

Original language	English (US)
Article number	104115
Journal	Journal of Chemical Physics
Volume	140
Issue number	10
DOIs	https://doi.org/10.1063/1.4867912
State	Published - Mar 14 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.4867912

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title = "Charge asymmetry in the rovibrationally excited HD molecule",

abstract = "The recently developed method for performing all-particle non-Born-Oppenheimer variational calculations on diatomic molecular systems excited to the first excited rotational state and simultaneously vibrationally excited is employed to study the charge asymmetry and the level lifetimes of the HD molecule. The method uses all-particle explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians are optimized with the aid of the analytical energy gradient determined with respect to these parameters.",

author = "Nikita Kirnosov and Keeper Sharkey and Ludwik Adamowicz",

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N2 - The recently developed method for performing all-particle non-Born-Oppenheimer variational calculations on diatomic molecular systems excited to the first excited rotational state and simultaneously vibrationally excited is employed to study the charge asymmetry and the level lifetimes of the HD molecule. The method uses all-particle explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians are optimized with the aid of the analytical energy gradient determined with respect to these parameters.

AB - The recently developed method for performing all-particle non-Born-Oppenheimer variational calculations on diatomic molecular systems excited to the first excited rotational state and simultaneously vibrationally excited is employed to study the charge asymmetry and the level lifetimes of the HD molecule. The method uses all-particle explicitly correlated Gaussian functions. The nonlinear parameters of the Gaussians are optimized with the aid of the analytical energy gradient determined with respect to these parameters.

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Charge asymmetry in the rovibrationally excited HD molecule

Abstract

ASJC Scopus subject areas

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