Ab initio investigation on the low-lying electronic states of magnesium antimonide

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

“…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.…”

R-branch high-lying transition emission spectra of SbNa molecule*

“…About theoretic calculation for transition spectra, the first principle calculation is a common calculation method used in the low-lying electronic states of antimony-containing diatomic molecules. [19,20] Due to the mutual interference of various coupling effects in the system, the theoretical prediction of high-lying excited rotational quantum states needs a large amount of calculation. [21] For a certain diatomic molecule, the calculation error of dissociation energy may be at a 10 2 cm −1 level, while vibration energy error may be at 10 cm −1 level.…”

“…[21] For a certain diatomic molecule, the calculation error of dissociation energy may be at a 10 2 cm −1 level, while vibration energy error may be at 10 cm −1 level. [20,22] More recently, the difference converging method (DCM) suggested by Fan et al was used to calculate radiative opacities for hot metal plasmas, [23] differential cross sections (DCSs) of electron scattering from polyatomic molecules, [24] and transition spectral lines for diatomic molecules. [9,25,26] Among these cases, good predictions can be achieved by using the DCM treatment.…”