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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 83104-083104.doi: 10.1088/1674-1056/21/8/083104

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

董嫣然, 张树东, 侯圣伟, 程起元

Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165, China

收稿日期:2011-12-22 修回日期:2012-02-15 出版日期:2012-07-01 发布日期:2012-07-01

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

Dong Yan-Ran (董嫣然), Zhang Shu-Dong (张树东), Hou Sheng-Wei (侯圣伟), Cheng Qi-Yuan (程起元 )

Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu 273165, China

Received:2011-12-22 Revised:2012-02-15 Online:2012-07-01 Published:2012-07-01
Contact: Zhang Shu-Dong E-mail:zhangsd2@126.com

摘要/Abstract

摘要： 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.

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

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.

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

中图分类号: (Potential energy surfaces for ground electronic states)

31.50.Bc

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

董嫣然, 张树东, 侯圣伟, 程起元 . An ab initio investigation of the low-lying electronic states of BeH[J]. 中国物理B, 2012, 21(8): 83104-083104.

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[J]. Chin. Phys. B, 2012, 21(8): 83104-083104.

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

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

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