An ab initio investigation of the low-lying electronic states of BeH

doi:10.1088/1674-1056/21/8/083104

Abstract Potential energy curves (PECs) for the ground state (X²Σ⁺) and the four excited electronic states (A²Π, B²Π, C²Σ⁺, ⁴Π) of BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction (MRCI) approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length R_e and the vertical excited energy T_e are determined directly. It is evident that the X²Σ⁺, A²Π, B²Π, C²Σ⁺ states are bound and ⁴Π is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero (J = 0) by numerically solving the radial Schrödinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant ω_e, the anharmonic constant ω_ex_e, the equilibrium rotation constant B_e and the vibration–rotation coupling constant α_e. These values are compared with theoretical and experimental results currently available, showing that they are in agreement with each other.

Keywords: multi-configuration reference single and double excited configuration interaction method BeH potential curves vibrational levels spectroscopic constants

Received: 22 December 2011
Revised: 15 February 2012
Accepted manuscript online:

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

Corresponding Authors: Zhang Shu-Dong
E-mail: zhangsd2@126.com

Cite this article:

Dong Yan-Ran (董嫣然), Zhang Shu-Dong (张树东), Hou Sheng-Wei (侯圣伟), Cheng Qi-Yuan (程起元 ) An ab initio investigation of the low-lying electronic states of BeH 2012 Chin. Phys. B 21 083104

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An ab initio investigation of the low-lying electronic states of BeH

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