Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians
AffiliationUniv Arizona, Dept Chem & Biochem
Univ Arizona, Dept Phys
MetadataShow full item record
PublisherAMER INST PHYSICS
CitationOrbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians 2016, 145 (22):224111 The Journal of Chemical Physics
JournalThe Journal of Chemical Physics
Rights© 2016 Author(s). Published by AIP Publishing.
Collection InformationThis 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 email@example.com.
AbstractAn 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.
Note12 month embargo; published online 15 December 2016
VersionFinal published version
SponsorsPolish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]