Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions
AffiliationUniv Arizona, Dept Chem & Biochem
Univ Arizona, Dept Phys
MetadataShow full item record
PublisherAMER PHYSICAL SOC
CitationRelativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions 2017, 95 (6) Physical Review A
JournalPhysical Review A
Rights©2017 American Physical Society
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 firstname.lastname@example.org.
AbstractIn our previous work S. Bubin et al., Chem. Phys. Lett. 647, 122 (2016), it was established that complex explicitly correlated one-center all-particle Gaussian functions (CECGs) provide effective basis functions for very accurate nonrelativistic molecular non-Born-Oppenheimer calculations. In this work, we advance the molecular CECGs approach further by deriving and implementing algorithms for calculating the leading relativistic corrections within this approach. The algorithms are tested in the calculations of the corrections for all 23 bound pure vibrational states of the HD+ ion.
VersionFinal published version
SponsorsPolish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]