MRCI study on potential energy curves and spectroscopic properties of HF molecule

作者：Huang Duohui; Wang Fanhou; Yang Junsheng; Cao Qilong; Wan Mingjie^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2014, 128: 163-167.

DOI：10.1016/j.saa.2014.02.145

• Rydberg states
• Potential energy curve
• Spectroscopic constant
• Transition dipole moments
• Radiative lifetime

The potential energy curves of the low-lying electronic states of Hydrogen fluoride (HF) have been investigated by using multireference configuration interaction (MRCI) approach in combination with cc-pV5Z basis sets for H and aug-cc-pV6Z basis sets for F. Three singlet states (X-1 Sigma(+), B-1 Sigma(+), 1(1)Delta), two triplet valence states ((3)Pi(V), (3)Sigma(+)(V)) and five triplet Rydberg states ((3)Sigma(+)(R1), (3)Pi(R1), (3)Delta(R1), (3)Sigma(-)(R1), (3)Pi(R2)) of HF molecular are identified. (3)Pi(v) and (3)Sigma(+)(V) states are repulsive, the spectroscopic parameters (D-e, R-e, omega(e), B-e and T-e) of the bound states are derived in the present work. We find that the order of energy levels of (3)Sigma(+)(R1), (3)Pi(R1), 3 Delta(R1) electronic states is different with other literatures, (3)Sigma(+)(R1) is the lowest in these three states, which undergoes a strongly avoided crossing with the valence state (3)Sigma(+)(V). The (3)Sigma(-)(R1) state is studied at the first time. In addition, the dipole moments (DM), transition dipole moments (TDM), Einstein coefficients (A(nu'nu '')), Franck-Condon factors (q(nu'nu '')) and radiative lifetime (tau(nu')) for B-1 Sigma(+)-X-1 Sigma(+) systems are predicted.

• 出版日期2014-7-15
• 单位宜宾学院