Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians
Affiliation
Univ Arizona, Dept Chem & BiochemUniv Arizona, Dept Phys
Issue Date
2016-12-14
Metadata
Show full item recordPublisher
AMER INST PHYSICSCitation
Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians 2016, 145 (22):224111 The Journal of Chemical PhysicsJournal
The Journal of Chemical PhysicsRights
Published by the American Institute of PhysicsCollection 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 2016ISSN
0021-96061089-7690
Version
Final published versionSponsors
Polish National Science Centre [DEC-2013/10/E/ST4/00033]; National Science Foundation [IIA-1444127]ae974a485f413a2113503eed53cd6c53
10.1063/1.4971376