title: Orbit-orbit relativistic correction calculated with all-electron molecular explicitly correlated Gaussians.
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 H2molecule. It is also applied in calculations for LiH and H3+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-, H3+, HeH2+, and LiH2+. The PESs will be used to determine rovibrational spectra of the systems.
authors.affiliation: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, ul. Grudzia̧dzka 5, Toruń PL 87-100, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Stanke
authors.affiliation: Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, ul. Grudzia̧dzka 5, Toruń PL 87-100, Poland.
authors.forename: Ewa
authors.initials: E
authors.lastname: Palikot
authors.affiliation: Faculty of Chemistry, Nicolaus Copernicus University, ul. Gagarina 7, Toruń PL 87-100, Poland.
authors.forename: Dariusz
authors.initials: D
authors.lastname: Kȩdziera
authors.affiliation: Department of Chemistry and Biochemistry and Department of Physics, University of Arizona, Tucson, Arizona 85721, USA andInterdisciplinary Center for Modern Technologies, Nicolaus Copernicus University, ul. Wileńska 4, Toruń PL 87-100, Poland.
authors.forename: Ludwik
authors.initials: L
authors.lastname: Adamowicz