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

Chemistry and Biochemistry

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

3 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

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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

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.",

author = "Ludwik Adamowicz and Monika Stanke and Erik Tellgren and Trygve Helgaker",

note = "Funding Information: This work was supported by the Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (CTCC) Grant Nos. 179568/V30 and the 171185/V30 and through the European Research Council under the European Union Seventh Framework Program through the Advanced Grant ABACUS, ERC Grant Agreement No. 267683. This work was also supported in part by the Polish National Science Centre, Grant No. DEC-2013/10/E/ST4/00033, and by the National Science Foundation, Grant No. IIA-1444127. LA thanks CTCC for supporting his visits to Oslo.",

year = "2017",

doi = "10.1016/j.cplett.2017.06.016",

language = "English (US)",

volume = "682",

pages = "87--90",

journal = "Chemical Physics Letters",

issn = "0009-2614",

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T1 - Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

AU - Adamowicz, Ludwik

AU - Stanke, Monika

AU - Tellgren, Erik

AU - Helgaker, Trygve

N1 - Funding Information: This work was supported by the Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (CTCC) Grant Nos. 179568/V30 and the 171185/V30 and through the European Research Council under the European Union Seventh Framework Program through the Advanced Grant ABACUS, ERC Grant Agreement No. 267683. This work was also supported in part by the Polish National Science Centre, Grant No. DEC-2013/10/E/ST4/00033, and by the National Science Foundation, Grant No. IIA-1444127. LA thanks CTCC for supporting his visits to Oslo.

PY - 2017

Y1 - 2017

N2 - 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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