Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Monika Stanke; Ewa Palikot; Dariusz Kȩdziera; Ludwik Adamowicz

doi:10.1063/1.4971376

Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Monika Stanke, Ewa Palikot, Dariusz Kȩdziera, Ludwik Adamowicz

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5 Scopus citations

Abstract

An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H₂ molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH⁻, H3+, HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.

Original language	English (US)
Article number	224111
Journal	Journal of Chemical Physics
Volume	145
Issue number	22
DOIs	https://doi.org/10.1063/1.4971376
State	Published - Dec 14 2016

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.4971376

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title = "Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians",

abstract = "An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H2 molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH−, H3+, HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.",

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AU - Stanke, Monika

AU - Palikot, Ewa

AU - Kȩdziera, Dariusz

AU - Adamowicz, Ludwik

PY - 2016/12/14

Y1 - 2016/12/14

N2 - An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H2 molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH−, H3+, HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.

AB - An algorithm for calculating the first-order electronic orbit-orbit magnetic interaction correction for an electronic wave function expanded in terms of all-electron explicitly correlated molecular Gaussian (ECG) functions with shifted centers is derived and implemented. The algorithm is tested in calculations concerning the H2 molecule. It is also applied in calculations for LiH and H3+ molecular systems. The implementation completes our work on the leading relativistic correction for ECGs and paves the way for very accurate ECG calculations of ground and excited potential energy surfaces (PESs) of small molecules with two and more nuclei and two and more electrons, such as HeH−, H3+, HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.

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Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians

Abstract

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