Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

Yan, Bing; Zhang, Yujuan

doi:10.1088/1674-1056/22/2/023103

Cited by 5 publications

(2 citation statements)

References 26 publications

(30 reference statements)

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“…Carbon monosulfide (CS) and its ion (CS + ) are an important molecule and molecular ion in astronomy, and have received much attention in spectroscopy [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] and astrophysics. [16][17][18] CS and CS + are usually formed in plasmas of sulfur and carbon using ultraviolet photolysis and the collisional dissociation of CS 2 .…”

Section: Introductionmentioning

confidence: 99%

Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Yang¹,

Huang²,

Schnee³

et al. 2013

Jpn. J. Appl. Phys.

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Carbon monosulfide molecular ion (CS + ), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS + , its electronic states have not been well investigated. In this paper, the electronic states of CS + are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects (scalar plus spin-orbit coupling). The spinorbit coupling effects are considered via the state-interacting method with the full Breit-Pauli Hamiltonian. The potential energy curves of 18 Λ-S states correlated with the two lowest dissociation limits of CS + molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ-S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ-S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS + are illuminated. Finally, the single ionization spectra of CS (X 1 Σ + ) populating the CS + (X 2 Σ + 1/2 , A 2 Π 3/2 , A 2 Π 1/2 , and B 2 Σ + 1/2 ) states are simulated. The vertical ionization potentials for X 2 Σ + 1/2 , A 2 Π 3/2 , A 2 Π 1/2 , and B 2 Σ + 1/2 states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV∼0.2 eV.

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Section: Introductionmentioning

confidence: 99%

Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Yang¹,

Huang²,

Schnee³

et al. 2013

Jpn. J. Appl. Phys.

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“…AE 12.3 (HWHM), which corresponds to a kinetic energy release (KER) of 5.5 eV AE 0.1 eV. This value is slightly higher than the value of 4.8 eV for the vibrational ground level of the 3 P state calculated by Krishnamurthi et al, 40 and the experimental value of 5.3 eV by Wang et al 19 More recently, using the multireference configuration interaction (MRCI), T. S ˇedivcova ´et al 42 and B. Yan and Y.-J.…”

Section: Momentum Analysismentioning

confidence: 86%

Concerted and sequential three-body fragmentation of deep-core-ionized carbon disulfide

Guillemin

Marin

Zmerli

et al. 2023

Phys. Chem. Chem. Phys.

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Ab initioMRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS⁺

Wei

Sun

et al. 2013

Chinese Phys. B

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Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states have not been well investigated. In this paper, the electronic states of CS+ are studied by employing the internally contracted multireference configuration interaction method, and taking into account relativistic effects (scalar plus spin—orbit coupling). The spin—orbit coupling effects are considered via the state-interacting method with the full Breit—Pauli Hamiltonian. The potential energy curves of 18 Λ—S states correlated with the two lowest dissociation limits of CS+ molecular ion are calculated, and those of 10 lowest Ω states generated from the 6 lowest Λ—S states are also worked out. The spectroscopic constants of the bound states are evaluated, and they are in good agreement with available experimental results and theoretical values. With the aid of analysis of Λ—S composition of Ω states at different bond lengths, the avoided crossing phenomena in the electronic states of CS+ are illuminated. Finally, the single ionization spectra of CS (X1Σ+) populating the CS+(X2Σ+1/2, A2Π3/2, A2Π1/2, and B2Σ+1/2) states are simulated. The vertical ionization potentials for X2Σ+1/2, A2Π3/2, A2Π1/2, and B2Σ+1/2 states are calculated to be 11.257, 12.787, 12.827, and 15.860 eV, respectively, which are accurate compared with previous experimental results, within an error margin of 0.08 eV∼0.2 eV.

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Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

Cited by 5 publications

References 26 publications

Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Concerted and sequential three-body fragmentation of deep-core-ionized carbon disulfide

Ab initioMRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS⁺

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Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

Cited by 5 publications

References 26 publications

Enhancement-Mode LaLuO3–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Enhancement-Mode LaLuO3–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Concerted and sequential three-body fragmentation of deep-core-ionized carbon disulfide

Ab initioMRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS+

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Product

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Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Enhancement-Mode LaLuO₃–AlGaN/GaN Metal–Insulator–Semiconductor High-Electron-Mobility Transistors Using Fluorine Plasma Ion Implantation

Ab initioMRCI + Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS⁺