Ab initio study of molecular vibrations in the X2Σ+, A2Π, B2Σ+, and C2Σ+ states of CS+ and the vibrational structure in the photoelectron spectrum of CS

Honjou, Nobumitsu

doi:10.1016/j.chemphys.2007.12.007

Cited by 19 publications

(12 citation statements)

References 21 publications

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“…Table I displays the lowest levels of the correlation diagram: Effectively, two states only are involved in the doublet manifold presented in Fig.1a and no significant interaction occurs with higher levels. The 2 and 2 potentials show a smooth avoided crossing around R = 5 a.u., in agreement with the previous calculations of Larsson [33] and Honjou [34]. The corresponding radial coupling matrix elements displayed in Fig.…”

Section: Adiabatic States and Couplingssupporting

confidence: 92%

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

Chenel¹,

Mangaud²,

Justum³

et al. 2010

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

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Following a recent semiclassical investigation by Bacchus-Montabonel M C and Talbi D (2008 Chem. Phys. Lett. 467, 28), the C + (2s 2 2p) 2 P + S(3s 2 3p 4 ) 3 P charge transfer process involved in the modellisation of the interstellar medium chemistry and its reverse reaction are revisited by combining a wave packet approach and semiclassical dynamics in a quasimolecular approach for doublet and quartet states. New radial non adiabatic coupling matrix elements have been calculated and the mixed treatment gives access to new precise values of the rate coefficients for the direct and reverse charge transfer processes. For this system, quantum and semiclassical results are in good agreement even at low collision kinetic energies. The dominance of the quartet states in the process is confirmed. In the quantum treatment, the collision matrix elements are extracted from wave packets by the flux method with an absorbing potential. The formation of resonances due to a centrifugal barrier is illustrated.Confidential: not for distribution.

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Section: Adiabatic States and Couplingssupporting

confidence: 92%

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

Chenel¹,

Mangaud²,

Justum³

et al. 2010

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

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“…For A 2 Π and B 2 Σ + states, the calculated spectroscopic constants T e , ω e , ω e x e , B e , and R e are suitably consistent with the experimental results, [2,8,12] each with an error of 377.3 cm −1 , 1.173 cm −1 , 1.135 cm −1 , 0.0158 cm −1 , and 0.005Å, respectively. Compared with previously calculated results, [3,9,10] the differences between experimental values and our calculated ones of the spectroscopic parameters of X 2 Σ + , A 2 Π, and B 2 Σ + states are evidently small. The above results indicate that the MRCI + Q PECs achieve good accuracy.…”

Section: Methods and Computational Detailscontrasting

confidence: 57%

“…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%

“…Honjou [9] computed the PECs and spectroscopic constants for the 1-5 2 Σ + and 1-3 2 Π states of CS + by employing ab initio CI methods. Subsequently, Honjou [10] calculated molecular vibrations of X 2 Σ + , A 2 Π, B 2 Σ + , and C 2 Σ + states of CS + using ab initio CI calculations, and simulated the photoelectron spectrum of CS. Liu et al [13] calculated the PECs and spectroscopic properties for X 2 Σ + and A 2 Π states of CS + using multi-reference CI methods.…”

Section: Introductionmentioning

confidence: 99%

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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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“…2a, b for doublet and quartet manifolds. The 2 R and 2 P potentials show a smooth avoided crossing around R = 5 a.u., in agreement with previous calculations (Larsson 1985;Honjou 2008). For the quartet manifold, a similar smooth avoided crossing is observed for the 4 R potential energy curves.…”

Section: Configurationsupporting

confidence: 90%

Radiative and collisional processes in space chemistry

Bacchus‐Montabonel

2011

Rend. Fis. Acc. Lincei

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The theoretical treatment of radiative association and charge transfer processes is developed using ab initio molecular calculations. Semi-classical and quantal dynamical approaches are presented for the determination of cross sections and rate constants which are important data for space chemistry models. Results are detailed for two specific reactions illustrating these important processes: the formation of H 2 O by radiative association in the atmosphere of evolved stars in the high temperature region and the C ? ( 2 P) ? S( 3 P) ? C( 3 P) ? S ? ( 4 S) charge transfer process which is a fundamental reaction of the interstellar medium which drives the ionization balance of carbon and sulphur.

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Ab initio study of molecular vibrations in the X2Σ+, A2Π, B2Σ+, and C2Σ+ states of CS+ and the vibrational structure in the photoelectron spectrum of CS

Cited by 19 publications

References 21 publications

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

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

Radiative and collisional processes in space chemistry

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Ab initio study of molecular vibrations in the X2Σ+, A2Π, B2Σ+, and C2Σ+ states of CS+ and the vibrational structure in the photoelectron spectrum of CS

Cited by 19 publications

References 21 publications

Quantum dynamics of the charge transfer in C++ S at low collision energies

Quantum dynamics of the charge transfer in C++ S at low collision energies

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

Radiative and collisional processes in space chemistry

Contact Info

Product

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About

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

Quantum dynamics of the charge transfer in C⁺+ S at low collision energies

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