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

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    Author
    Stanke, Monika
    Palikot, Ewa
    Kȩdziera, Dariusz cc
    Adamowicz, Ludwik
    Affiliation
    Univ Arizona, Dept Chem & Biochem
    Univ Arizona, Dept Phys
    Issue Date
    2016-12-14
    
    Metadata
    Show full item record
    Publisher
    AMER INST PHYSICS
    Citation
    Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians 2016, 145 (22):224111 The Journal of Chemical Physics
    Journal
    The Journal of Chemical Physics
    Rights
    Published by the American Institute of Physics
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    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 H-2 molecule. It is also applied in calculations for LiH and H-3(+) 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, H-3(+), HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems. Published by AIP Publishing.
    Note
    12 month embargo; published online 15 December 2016
    ISSN
    0021-9606
    1089-7690
    DOI
    10.1063/1.4971376
    Version
    Final published version
    Sponsors
    Polish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]
    Additional Links
    http://scitation.aip.org/content/aip/journal/jcp/145/22/10.1063/1.4971376
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4971376
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