Low-lying electronic states of the diatomic sodium antimonide cation

A spin–orbit configuration interaction study of the low-lying electronic states of the diatomic lithium antimonide cation

“…The profiles of the PECs of the Λ-S states of LiSb + (figure 1 in this work) and NaSb + (figure 1 in [124]) are quite similar. The electronic states of three dissociation limits relative to Alk + + Sb (Alk = Li and Na) are energetically lower than those associated with two Alk + Sb + asymptotes.…”

“…Because all these states are associated with the 12σ molecular orbital, their R e values (with an average value of ∼5.4 Å) are ∼2.4 Å greater than the states of Li + + Sb asymptotes (in relation to 11σ ↔ 5π and 5π x ↔ 5π y ). This abrupt change of R e is also observed for NaSb + , from ∼3.5 Å (states involved in Na + + Sb limits) to over 5.5 Å (states with respect to Na + Sb + asymptotes) [124]. Occupation of a higher σ orbit (12σ for LiSb + and 16σ for NaSb + ) by the excited electrons is the reason for the bond length alterations.…”

“…The PECs of interested electronic states are fitted by the Murrell-Sorbie potential energy function [117], which has been used in previous investigations of several antimonyand bismuth-containing diatomics [118][119][120][121][122][123][124]. The vibrational energy levels, and rotational and centrifugal distortion constants of all bound electronic states are calculated by solving the one-dimensional Schrödinger equation of nuclear motion, with the aid of the LEVEL [125] program.…”

“…Recently, our group performed a systematic investigation on NaSb + [124]. By utilizing the icMRCI + Q method coupled with basis sets of the quintuple-ζ equality, the electronic structures, spectroscopic constants and vibrational energy levels of both the Λ-S and Ω electronic states of NaSb + were reported, which provides us with an opportunity to carry out a comparison between the two ionic diatomics and allows one to have a broader perspective of the Alk-Sb cation family (Alk is an alkali metal atom).…”

“…The ground state X 4 Σ − is mainly composed of 11σ 1 5π 2 , which is obtained by ionization of one electron in the 11σ orbit, from the 11σ 2 5π 2 configuration of the ground X 3 Σ − state of neutral LiSb [95]. By contrast, the electronic configuration of the ground state of NaSb + is 15σ 1 7π 2 [124], deduced from NaSb by ionizing an electron from its 15σ orbit [127].…”