Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

Ludwik Adamowicz; Monika Stanke; Erik Tellgren; Trygve Helgaker

doi:10.1016/j.cplett.2017.06.016

Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

Ludwik Adamowicz, Monika Stanke, Erik Tellgren, Trygve Helgaker

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8 Scopus citations

Abstract

Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

Original language	English (US)
Pages (from-to)	87-90
Number of pages	4
Journal	Chemical Physics Letters
Volume	682
DOIs	https://doi.org/10.1016/j.cplett.2017.06.016
State	Published - 2017

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2017.06.016

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abstract = "Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.",

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AU - Stanke, Monika

AU - Tellgren, Erik

AU - Helgaker, Trygve

PY - 2017

Y1 - 2017

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AB - Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

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ER -

Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

Abstract

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