Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical

International Journal of Molecular Sciences

Zun Lue Zhu¹  Qing Peng Song²  Su Hua Kou²  Jian Hua Lang² 

[1] College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China;

关键词: potential energy curve;    dissociation energy;    spectroscopic constant;    molecular constant;   

DOI  :  10.3390/ijms13022501

来源: mdpi

【 摘 要 】

The potential energy curves (PECs) of X²∑⁺, A²Π_r and B²∑⁺ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF) method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach at the correlation-consistent basis sets, cc-pV5Z for Be and aug-cc-pV6Z for F. Based on the PECs of X²∑⁺, A²Π_r and B²∑⁺ states, the spectroscopic parameters (D_e, R_e, ω_e, ω_eχ_e, α_e and B_e) have also been determined in the present work. With the PECs determined at the present level of theory, vibrational states have been predicted for each state when the rotational quantum number J equals zero (J = 0). The vibrational levels, inertial rotation and centrifugal distortion constants are determined for the three states, and the classical turning points are also calculated for the X²∑⁺ state. Compared with the available experiments and other theories, it can be seen that the present spectroscopic parameter and molecular constant results are more fully in agreement with the experimental findings.

【 授权许可】

CC BY   
© 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.