Multi-reference configuration interaction of the ground and low-lying excited states of LiC

Wang, Quanwu; Chen, Hengjie; Cheng, Xinlu; Xin-Fang, Su; Tang, Haiyan

doi:10.7498/aps.59.4556

Cited by 10 publications

(1 citation statement)

References 18 publications

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“…With regard to diatomic lithium-containing species, in the last 30 years, investigations have been carried out to determine the molecular structures and spectroscopic properties of Li 2 [52][53][54], LiBe [55][56][57], LiB [58][59][60][61][62], LiC [63][64][65][66], LiN [67,68], LiO [69,70], LiF [71], LiNa [52,53,[72][73][74], LiMg [75][76][77][78][79], LiAl [80][81][82][83], LiSi [65], LiP [68,[84][85][86], LiS [87][88][89][90], LiCl [91,92], LiGa [93], LiGe [65], LiAs [94], LiSn [65], LiSb …”

Section: Introductionmentioning

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: Introductionmentioning

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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Accurate potential energy function and spectroscopic study of the X²Σ⁺, A²Π and B²Σ⁺states of the CP radical

Liu¹,

Yang²

2011

Chinese Phys. B

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This paper calculates the equilibrium internuclear separations, the harmonic frequencies and the potential energy curves of the X 2 Σ + , A 2 Π and B 2 Σ + states of the CP radical by the highly accurate valence internally contracted multireference configuration interaction method with correlation-consistent basis sets (aug-cc-pV6Z for C atom and aug-cc-pVQZ for P atom). The potential energy curves are all fitted with the analytic potential energy function by the least-square fitting. Employing the analytic potential energy function, we determine the spectroscopic constants (Be, αe and ωeχe) of these states. For the X 2 Σ + state, the obtained values of

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Ab initio study on the spectroscopic and radiative properties of lithium monocarbide

2023

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High-level electronic structure calculations were conducted for LiC molecule and compared to other theoretical results. The potential energy curves (PECs) for the 18 states originating from the first three dissociation channels of LiC molecule were calculated by the internally contracted multireference configuration interaction (icMRCI) method. The spectral constants, vibrational energy levels are reported. The transition properties for the a2Π, b2Δ, c2Σ-, d2Σ+, and 22Π states are discussed. In addition, the spin-orbit coupling (SOC) effects were taken into account in the electronic transition d2Σ+ - a2Π. The b2Δ and c2Σ- states had radiative lifetimes of approximately 0.03-16.83 and 0.86-8.06 ms, respectively. The d2Σ+ and 22Π states had radiative lifetimes of approximately 1.94 - 64.83 and 0.31 - 16.59 µs, respectively. Between these transitions, the emissions from the d2Σ+ - a2Π, 22Π - c2Σ-, 22Π - b2Δ, and 22Π - a2Π systems were strongest, while the emissions from the c2Σ- - a2Π, b2Δ - a2Π, and 22Π - d2Σ+ systems were weaker. The d2Σ+1/2 state had radiative lifetimes of approximately 3.75 - 29.81 µs. Among the spontaneous emissions of the transitions generated by the d2Σ+1/2 state, the emissions from the d2Σ+1/2 - a2Π1/2 and d2Σ+1/2 - a2Π3/2 systems were relatively strong and easily observed experimentally. The radiative lifetime variation law with the rotational quantum number for the d2Σ+1/2 state at rotational quantum number J ≤ 70 and vibrational quantum number ν ≤ 15 is also presented in this paper. In addition, almost all the strong emissions of the transitions were distributed in the infrared region. It is expected that the results of this study will serve as a helpful reference for future experimental and theoretical studies.

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Multi-reference configuration interaction of the ground and low-lying excited states of LiC

Cited by 10 publications

References 18 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

Accurate potential energy function and spectroscopic study of the X²Σ⁺, A²Π and B²Σ⁺states of the CP radical

Ab initio study on the spectroscopic and radiative properties of lithium monocarbide

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Multi-reference configuration interaction of the ground and low-lying excited states of LiC

Cited by 10 publications

References 18 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

Accurate potential energy function and spectroscopic study of the X2Σ+, A2Π and B2Σ+states of the CP radical

Ab initio study on the spectroscopic and radiative properties of lithium monocarbide

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Accurate potential energy function and spectroscopic study of the X²Σ⁺, A²Π and B²Σ⁺states of the CP radical