title: Spin-Orbit Effects in Closed-Shell Heavy and Superheavy Element Monohydrides and Monofluorides with Coupled-Cluster Theory.
abstract: Bond lengths and force constants of a set of closed-shell sixth-row and superheavy element monohydrides and monofluorides are calculated in this work. Kramers restricted coupled-cluster approaches (KR-CC) with spin-orbit coupling (SOC) included at the self-consistent field (SCF) level as well as CC approaches with SOC included in post-SCF treatment (SOC-CC) are employed in calculations. Recently published relativistic effective core potentials are employed, and highly accurate results for superheavy element molecules are achieved with KR-CCSD(T). SOC effects on bond lengths and force constants of these molecules are investigated. Effects of electron correlation are shown to be affected by SOC to a large extent for some superheavy element molecules. Bond lengths and force constants with SOC-CC agree very well with those of KR-CC for most of the sixth-row element molecules. As for superheavy element molecules, SOC-CCSD is able to afford results that are in good agreement with those of KR-CCSD except for 111F, while the error of SOC-CCSD(T) is more pronounced. Large error would be encountered with SOC-CC approaches for molecules when both SOC and electron correlation effects are sizable.
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610064, P. R. China.
authors.forename: Dong-Dong
authors.initials: DD
authors.lastname: Gao
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610064, P. R. China.
authors.forename: Zhanli
authors.initials: Z
authors.lastname: Cao
authors.affiliation: Institute of Atomic and Molecular Physics, Sichuan University , Chengdu 610064, P. R. China.|Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University , Chengdu 610064, P. R. China.
authors.forename: Fan
authors.initials: F
authors.lastname: Wang