Theoretical investigation on the low-lying electronic states of beryllium antimonide

Wang, Ning; Wan, Mingjie; Zhang, Chuanzhao; Jin, Yuanyuan; Zhang, Weibin; Chen, Shanjun; Li, Song

doi:10.1016/j.saa.2018.09.056

Cited by 11 publications

(2 citation statements)

References 33 publications

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“…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.…”

Section: Methodsmentioning

confidence: 99%

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

Jiang

et al. 2023

J. Phys. B: At. Mol. Opt. Phys.

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High-level ab initio calculations were performed to determine the structural features, electronic characteristics, and transitional properties of LiSb+, which is a hitherto experimentally unknown diatomic cation. We acquired and evaluated potential energy curves, spectroscopic constants, and vibrational energy levels for low-lying Λ-S electronic states and their related Ω states. The spin-orbit coupling effect has a slight impact on these states. The transitional properties, such as transition dipole moments, Einstein coefficients, Franck-Condon factors and vibrational branching ratios, as well as the radiative lifetimes of transitions from excited Ω states to the ground state, have been identified and discussed. We anticipate that these prognostic results will act as guidelines for future research.

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Section: Methodsmentioning

confidence: 99%

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

Jiang

et al. 2023

J. Phys. B: At. Mol. Opt. Phys.

Self Cite

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“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Luo¹,

Fan²,

Fan³

et al. 2021

Chinese Phys. B

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The calculation results of the R-branch transition emission spectra of (0–0) band of the A 2 1 → X 2 1 transition system of SbNa molecule are presented in this paper. These R-branch high-lying transitional emission spectral lines are predicted by using the difference converging method (DCM). Our results show excellent agreement between DCM spectral lines and the experimental values, and the deviations are controlled within 0.0224 cm−1. What is more, based on the principle of over-determined linear equations, the prediction error is quantified in this work, which provides reliable theoretical support for our predicted DCM calculations. This work provides a lot of useful information for understanding the microstructure of SbNa molecule.

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Theoretical study of the low-lying electronic states of diatomic antimony oxide including the spin-orbit coupling effect

Shi

Qing-Long

et al. 2022

Chinese Journal of Physics

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Theoretical investigation on the low-lying electronic states of beryllium antimonide

Cited by 11 publications

References 33 publications

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

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

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

Theoretical study of the low-lying electronic states of diatomic antimony oxide including the spin-orbit coupling effect

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