Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

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1 Citation (Scopus)

Abstract

In our previous work S. Bubin, Chem. Phys. Lett. 647, 122 (2016)CHPLBC0009-261410.1016/j.cplett.2016.01.056, 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.

Original languageEnglish
Article number062509
JournalPhysical Review A
Volume95
Issue number6
DOIs
Publication statusPublished - Jun 26 2017

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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