Accurate spectroscopic constants of the lowest two electronic states in S2 molecule with explicitly correlated method

doi:10.1088/1674-1056/25/1/013102

Abstract

A computational scheme for accurate spectroscopic constants was presented in this work and applied to the lowest two electronic states of sulfur dimer. A high-level ab initio calculation utilizing explicitly correlated multireference configuration interaction method (MRCI-F12) was performed to compute the potential energy curves (PECs) of the ground triplet X³Σ_g^- and first excited singlet a¹Δ^g states of sulfur dimer with cc-pCVXZ-F12(X=m T, Q) basis sets. The effects of Davidson modification, core-valence correlation correction, and scalar relativistic correction on the spectroscopic constants were examined. The vibration-rotation spectra of the two electronic states were provided. Our computational results show excellent agreement with existing available experimental values, and the errors of main spectroscopic constants are within 0.1% order of magnitude. The present computational scheme is cheap and accurate, which is expected for extensive investigations on the potential energy curves or surfaces of other molecular systems.

Keywords: sulfur dimer MRCI-F12 spectroscopic parameter core-valence correlation

Received: 30 August 2015
Revised: 16 September 2015
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	31.15.vn	(Electron correlation calculations for diatomic molecules)
	31.50.Bc	(Potential energy surfaces for ground electronic states)
	31.50.Df	(Potential energy surfaces for excited electronic states)

Fund:

Project supported by the National Natural Science Foundation of China (Grand No. 11574114) and the Natural Science Foundation of Jilin Province, China (Grand No. 20150101003JC).

Corresponding Authors: Bing Yan
E-mail: yanbing@jlu.edu.cn

Cite this article:

Changli Wei(魏长立), Xiaomei Zhang(张晓美), Dajun Ding(丁大军), Bing Yan(闫冰) Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method 2016 Chin. Phys. B 25 013102

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Accurate spectroscopic constants of the lowest two electronic states in S2 molecule with explicitly correlated method

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Accurate spectroscopic constants of the lowest two electronic states in S₂ molecule with explicitly correlated method