Configuration interaction study of the electronic states and spectroscopic properties of selenium monoxide

Chattopadhyaya, Surya; Nath, Abhijit; Das, Kalyan Kumar

doi:10.1016/j.saa.2011.12.044

Cited by 4 publications

(6 citation statements)

References 30 publications

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“…Franck-Condon factors for transitions from the v ′ = 0 vibrational energy levels of SeO excited electronic states to v ′′ = 0-15 and v ′′ = 22 vibrational energy levels of the ground states (X 1 and X 2 ). which is obviously less than other theoretical values 1.1 s [9] and 1.4 s. [10] This discrepancy results from the absence of magnetic transitions considered in this work. The radiative lifetimes (Table 6) for other lowlying states of the SeO molecule have not been obtained experimentally.…”

Section: Statecontrasting

confidence: 71%

“…The natural lifetime of X 2 derived from X 2 -X 1 transition is 2.0×10 6 s. It is easily understood from this result that X 2 state is a stable state. The computed lifetime of b 1 Σ + 0 is 6.2 ms, which roughly accords in magnitude with the experimental value of 1.4 ms and other theoretical results of 4.7 ms [9] and 10.93 ms. [10] The calculated lifetime of a 1 ∆ 2 is 0.14 s, Table 4. Average transition dipole moments (in atomic units) in the Franck-Condon region.…”

Section: Electronic Dipole Transition Moments and Radiative Lifetimesmentioning

confidence: 99%

“…The (0,0) and (1,1) emission bands of a 1 ∆ → X 3 Σ − of SeO molecule were observed at about 5200 cm −1 by using the method of energy transfer from O 2 (a 1 ∆ g ) to the ground state of SeO molecules. [4] The radiative lifetimes for a 1 ∆ and b 1 Σ + states of SeO were computed by Matsushita et al [9] and Chattopadhyaya et al [10] using ab initio calculations. The calculated radiative lifetimes for a 1 ∆ state in the above two references are 1.1 s and 1.4 s, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical study of potential energy curves, spectroscopic constants, and radiative lifetimes of low-lying states in an SeO molecule

Lian

et al. 2012

Chinese Phys. B

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The low-lying potential energy curves of the SeO molecule are computed by means of an ab initio multireference configuration interaction technique, taking into account relativistic (scalar plus spin—orbit coupling) effects. The spectroscopic constants of Ω states for X3Σ−, a1Δ, b1Σ+, A3Π, A′3Δ, and A″ 3Σ+ states are obtained, and they are in good accordance with available experimental values. The Franck—Condon factors and transition dipole moments to the ground state are computed, and the natural radiative lifetimes of low-lying Ω states are theoretically obtained. Comparisons of the natural lifetimes of Ω states with previous experimental results and those of isovalent TeO molecule are made.

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Section: Statecontrasting

confidence: 71%

Section: Electronic Dipole Transition Moments and Radiative Lifetimesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical study of potential energy curves, spectroscopic constants, and radiative lifetimes of low-lying states in an SeO molecule

Lian

et al. 2012

Chinese Phys. B

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“…Finally, we will discuss the effect on the vibrational manifolds by the spin-orbit coupling correction [ 50 – 53 ]. On the whole, the spin-orbit coupling correction brings about only small change for lower G ( υ ), whereas it can produce the shift of more than ten cm −1 for higher G ( υ ).…”

Section: Resultsmentioning

confidence: 99%

Investigation of Spectroscopic Properties and Spin-Orbit Splitting in the X2Π and A2Π Electronic States of the SO+ Cation

Xing

Shi

Sun

et al. 2012

IJMS

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The potential energy curves (PECs) of the X2Π and A2Π electronic states of the SO+ ion are calculated using the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction (MRCI) approach for internuclear separations from 0.08 to 1.06 nm. The spin-orbit coupling effect on the spectroscopic parameters is included using the Breit-Pauli operator. To improve the quality of PECs and spin-orbit coupling constant (A0), core-valence correlation and scalar relativistic corrections are included. To obtain more reliable results, the PECs obtained by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). At the MRCI+Q/aug-cc-pV5Z+CV+DK level, the A0 values of the SO+(X2Π1/2, 3/2) and SO+(A2Π1/2, 3/2) are 362.13 and 58.16 cm−1 when the aug-cc-pCVTZ basis set is used to calculate the spin-orbit coupling splitting, and the A0 of the SO+(X2Π1/2, 3/2) and SO+(A2Π1/2, 3/2) are 344.36 and 52.90 cm−1 when the aug-cc-pVTZ basis set is used to calculate the spin-orbit coupling splitting. The conclusion is drawn that the core-valence correlations correction makes the A0 slightly larger. The spectroscopic results are obtained and compared with those reported in the literature. Excellent agreement exists between the present results and the measurements. The vibrational manifolds are calculated, and those of the first 30 vibrational states are reported for the J = 0 case. Comparison with the measurements shows that the present vibrational manifolds are both reliable and accurate.

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“…Our research group continues the theoretical research in the field of similar diatomic molecules containing atoms of group VIA. We have already reported the results of high-level ab initiobased configuration interaction calculations for ground and excited electronic states of the neutral heteronuclear diatomic species SeO [1], TeS [2] and TeSe [3] where the key relativistic effects such as the spin-orbit coupling were taken into consideration. In this article, we have focused our attention on the species selenium monosulfide ( 78 Se 32 S).…”

Section: Introductionmentioning

confidence: 99%

Effects of spin–orbit coupling on the electronic states and spectroscopic properties of diatomic SeS

Chattopadhyaya

Nath

Das

2016

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

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The electronic states and spectroscopic properties of selenium monosulfide (78Se32S) have been studied using relativistic configuration interaction methodology that includes effective core potentials of the constituent atoms. Potential energy curves of several spin-excluded (Λ−S) electronic states have been constructed and spectroscopic constants of low-lying bound Λ−S states within 5.1 eV are reported in the first stage of the calculations. In the next stage, the spin–orbit interaction has been incorporated and its effects on the potential energy curves and spectroscopic properties of the species have been investigated in detail. After the inclusion of spin–orbit coupling, the is identified as the spin–orbit (Ω) ground state of the species. The transition moments of several important dipole-allowed and spin-forbidden transitions are calculated and the radiative lifetimes of the excited states involved in the respective transitions are computed. Electric dipole moments (μz) for some low-lying bound Λ−S states as well as a few low-lying spin–orbit states (Ω-states) are also calculated in the present study.

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Configuration interaction study of the electronic states and spectroscopic properties of selenium monoxide

Cited by 4 publications

References 30 publications

Theoretical study of potential energy curves, spectroscopic constants, and radiative lifetimes of low-lying states in an SeO molecule

Theoretical study of potential energy curves, spectroscopic constants, and radiative lifetimes of low-lying states in an SeO molecule

Investigation of Spectroscopic Properties and Spin-Orbit Splitting in the X2Π and A2Π Electronic States of the SO+ Cation

Effects of spin–orbit coupling on the electronic states and spectroscopic properties of diatomic SeS

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