Potential energy curve study on the 3Π electronic states of GaX (X=F, Cl, and Br) molecules

doi:10.1088/1674-1056/22/12/123401

Abstract The potential energy curves (PECs) of the ³Π states of GaX (X=F, Cl, and Br) molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.

Keywords: potential energy curve analytical potential energy function spectroscopic parameters multi-reference interaction configuration

Received: 26 March 2013
Revised: 05 May 2013
Accepted manuscript online:

PACS:	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. 11174117 and 10974078) and the Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province, China.

Corresponding Authors: Yang Chuan-Lu
E-mail: scuycl@gmail.com

Cite this article:

Cao Yun-Bin (曹云斌), Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Ma Xiao-Guang (马晓光) Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules 2013 Chin. Phys. B 22 123401

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Potential energy curve study on the 3Π electronic states of GaX (X=F, Cl, and Br) molecules

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Potential energy curve study on the ³Π electronic states of GaX (X=F, Cl, and Br) molecules