Theoretical study on predissociation of B3Σu− of sulfur dimer

Xue, Jianlei; Yuan, Xiang; Li, Rui; Liu, Xue‐Shen; Xu, Haifeng; Yan, Bing

doi:10.1016/j.saa.2020.118679

Cited by 7 publications

(4 citation statements)

References 38 publications

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“…According to the above discussions, the 1 3 Σ u – state becomes the Hertzberg-Ic-type predissociative state by the coupling between 1 3 Σ u – and 1 5 Π u at the low vibrational level v′ = 8. The contributions of each individual dissociative state to the predissociation line width of the 1 3 Σ u – ( v′ = 0–10) sublevels and their total predissociation line widths are predicted in Figure by eq ; here M s ( r ) is an operator with an energy unit. It describes the effective coupling function between the initial and the final electronic state, which can be expressed as ⟨Ψ v , J ( r )| H so |Ψ E , J ′ ( r )⟩.…”

Section: Resultsmentioning

confidence: 99%

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

Xiao,

Xue,

Minaev

et al. 2024

J. Phys. Chem. A

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The ground and excited states of Sn 2 are calculated using the multireference configuration interaction method combined with Davidson correction (MRCI+Q). The influence of the spin−orbit coupling (SOC) effect on the electronic structure is also considered by the state interaction method of Breit−Pauli Hamiltonian. In the calculations, the potential energy curves and spectroscopic constants of 23 Λ-S states and 31 Ω states of Sn 2 are obtained. The prominent spectral features in the visible region, new constants, and potential energy curves are discussed. The intensity of weak magnetic and quadrupole transitions in the near IR spectra is also calculated. From a computational point of view, we predict that the weak v′(0−2)− v″(0−5) bands of the magnetic b 1 Σ g,0 + + -X 3 Σ g,1(Ms=±1) − transition may be detected experimentally; the sub-bands (0, 0), (1, 0), and (2, 0) of the a 1 Δ g,2 -X 3 Σ g,1(Ms=±1) − transition also may be observed in experiments since they are not overlapped by the strong electric dipole transition in the same IR region. According to the SOC matrix elements and contributions of the 1 5 Π u0 + , 1 5 Π u1 (|Σ| = 0), and 1 5 Π u1 (|Σ| = 2) states to the predissociation line width of the 1 3 Σ u − -X 3 Σ g1 − transition, the broading and other predissociation features of the 1 3 Σ u − state are analyzed. From our calculations, it follows that the strong coupling between the bound 1 3 Σ u − state and the repulsive 1 5 Π u state causes the predissociation of the 1 3 Σ u − state at the vibrational levels v′ ≥ 8. In addition, our results suggest that the previously observed bands of Sn 2 in the visible range of 19000−20000 cm −1 should be reassigned into the mixing transitions among the X 3 Σ g,1 − -2 3 Σ u,0 − + and X 3 Σ g,0 + − -2 3 Σ u,1 + manifold. The results are expected to provide new comprehensive information for better understanding the spectra and dynamics of the electronic excited states of the Sn 2 molecule.

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Section: Resultsmentioning

confidence: 99%

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

Xiao,

Xue,

Minaev

et al. 2024

J. Phys. Chem. A

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“…While molecular sulfur has been studied extensively by experiments − and theory − over the last decades, its photoexcitation dynamics are still unclear due to its complexity and to spin–orbit coupling between its manifold of states. Our laboratory studies of S 2 use a discharge system in which diatomic sulfur is produced in the discharge and then allowed to interact with intense laser light.…”

Section: Introductionmentioning

confidence: 99%

Multiphoton Ionization/Dissociation of Molecular Sulfur S₂ in the UV Region

Sun,

Farooq,

Chen

et al. 2024

J. Phys. Chem. A

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The multiphoton ionization/dissociation dynamics of molecular sulfur (S2) in the ultraviolet range of 205–300 nm is studied using velocity map ion imaging (VMI). In this one-color experiment, molecular sulfur (S2) is generated in a pulsed discharge and then photodissociated by UV radiation. At the three-photon level, superexcited states are accessed via two different resonant states: the B 3Σu – (v′ = 8–11) valence states at the one-photon level and a Rydberg state at the two-photon level. Among the decay processes of these superexcited states, dissociation to electronically excited S atoms is dominant as compared to autoionization to ionic states S2 + (X 2Πg) at wavelengths λ < 288 nm. The anisotropy parameter extracted from these images reflects the parallel character of these electronic transitions. In contrast, autoionization is found to be particularly efficient at S(1D) and S(1S) detection wavelengths around 288 nm. Information obtained from the kinetic energy distributions of S atoms has revealed the existence of vibrationally excited S2 + (X 2Πg (v + > 11)) that dissociates to ionic products following one-photon absorption. This work also reveals many interesting features of S2 photodynamics compared to those of electronically analogous O2.

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“…The molecular properties of S 2 have been studied previously quite extensively; however, recent developments in computational chemistry and new experimental techniques create an opportunity to revise and improve upon the previous work. The molecular property studies include rotational spectra, ultraviolet (UV) spectra, − spectroscopic constants, − and predissociation. − …”

Section: Introductionmentioning

confidence: 99%

Potential Energy Curves and Ultraviolet Absorption Cross Sections of Sulfur Dimer

Sarka,

Nanbu

2023

ACS Earth Space Chem.

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Theoretical study on predissociation of B3Σu− of sulfur dimer

Cited by 7 publications

References 38 publications

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

Multiphoton Ionization/Dissociation of Molecular Sulfur S₂ in the UV Region

Potential Energy Curves and Ultraviolet Absorption Cross Sections of Sulfur Dimer

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Theoretical study on predissociation of B3Σu− of sulfur dimer

Cited by 7 publications

References 38 publications

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

MRCI Study of the Electronic Structure and Transition Properties of a Tin Dimer

Multiphoton Ionization/Dissociation of Molecular Sulfur S2 in the UV Region

Potential Energy Curves and Ultraviolet Absorption Cross Sections of Sulfur Dimer

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Product

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Multiphoton Ionization/Dissociation of Molecular Sulfur S₂ in the UV Region