Accurate predictions of spectroscopic and molecular properties of 20 low lying electronic states of SiP+ cation

Publication date: Available online 28 March 2017 Source:Computational and Theoretical Chemistry Author(s): Yishi Zhang, Zunlue Zhu, Dan Zhou, Deheng Shi, Jinfeng Sun The potential energy curves (PECs) of 20 low lying electronic states of SiP+ cation are calculated by the internally contracted multi-reference configuration interaction approach. All the 20 low lying electronic states generated by the first two dissociation channels Si+(2Pu)+P(4Su) and Si+(2Pu)+P(2Du). The Davidson correction is taking into account in the calculation. Meanwhile, core-valence correlation and scalar relativistic corrections are included. All the PECs are extrapolated to the complete basis set limit. The spectroscopic parameters are evaluated for all the Λ-S bound states, and are compared with the measurements and other theoretical results. The vibrational properties of several weakly-bound states are determined. The Franck−Condon Factors and radiative lifetimes of transitions A3Π−X3Σ-, b1Π−X3Σ- and b1Π−a1Δ are predicted for further study. The transition dipole moments are calculated in this paper. Graphical abstract

Source: Computational and Theoretical Chemistry - March 28, 2017 Category: Chemistry Source Type: research