Accurate ab initio-based analytical potential energy function for S2 (ã1Δg) via extrapolation to the complete basis set limit

doi:10.1088/1674-1056/24/1/013101

Abstract

The potential energy curves (PECs) of the first electronic excited state of S₂ (ã¹Δ_g) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlation-consistent basis sets from Dunning: aug-cc-pVXZ (X=T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-pV(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function (APEF) using the extended Hartree-Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schrödinger equation numerically with the APEFs obtained at the AV6Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.

Keywords: multi-reference configuration interaction method (MRCI) analytical potential energy functions vibrational levels spectroscopic parameters

Received: 11 July 2014
Revised: 08 August 2014
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	34.20.Cf	(Interatomic potentials and forces)
	31.50.Df	(Potential energy surfaces for excited electronic states)
	33.20.-t	(Molecular spectra)

Fund:

Project supported by the National Natural Science Foundation of China (Grant Nos. 11304185 and 11074151).

Corresponding Authors: Song Yu-Zhi
E-mail: yzsong@sdnu.edu.cn

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Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田), Song Yu-Zhi (宋玉志) Accurate ab initio-based analytical potential energy function for S₂ (ã¹Δ_g) via extrapolation to the complete basis set limit 2015 Chin. Phys. B 24 013101

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Accurate ab initio-based analytical potential energy function for S₂ (ã¹Δ_g) via extrapolation to the complete basis set limit

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