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

作者：Dong Yan Ran; Zhang Shu Dong^*; Hou Sheng Wei; Cheng Qi Yuan

来源：Chinese Physics B, 2012, 21(8): 083104.

DOI：10.1088/1674-1056/21/8/083104

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

Potential energy curves (PECs) for the ground state (X-2 Sigma(+)) and the four excited electronic states (A(2)Pi., B-2 Pi, C-2 Sigma(+), (4)Pi) of a 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 X-2 Sigma(+), A(2)Pi, B-2 Pi, C-2 Sigma(+) states are bound and (4)Pi 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 Schrodinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant omega(e), the anharmonic constant omega(e)x(e), the equilibrium rotation constant B-e, and the vibration-rotation coupling constant alpha(e). These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.

• 出版日期2012-8
• 单位曲阜师范大学