Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD+

Sergiy Bubin; Ludwik Adamowicz

doi:10.1016/j.cplett.2005.01.009

Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD⁺

Sergiy Bubin
, Ludwik Adamowicz

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

21 Scopus citations

Abstract

In the present work, we studied HD⁺ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD⁺ with zero rotational energy.

Original language	English (US)
Pages (from-to)	185-191
Number of pages	7
Journal	Chemical Physics Letters
Volume	403
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.01.009
State	Published - Feb 14 2005

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2005.01.009

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abstract = "In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.",

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T2 - Vibrationally excited states of HD+

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AU - Adamowicz, Ludwik

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N2 - In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.

AB - In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.

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JF - Chemical Physics Letters

IS - 1-3

ER -

Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations: Vibrationally excited states of HD⁺

Abstract

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