TY - JOUR T1 - Theoretical Study on Spectroscopy and Molecular Constants of the Ground and Low-Lying Excited States of GeO Molecule AU - Huang , Duo-Hui AU - Wan , Ming-Jie AU - Yang , Jun-Shen AU - Cao , Qi-Long AU - Luo , Hua-Feng AU - Wang , Fan-Hou JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 301 EP - 310 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.062114.082814a UR - https://global-sci.org/intro/article_detail/jams/8296.html KW - GeO molecule, spectroscopic constants, vibrational levels, molecular constants. AB -

The potential energy curves (PECs) of $X¹Σ^+,$ $a'³Σ^+,$ $a³\Pi,$ $A¹\Pi$ states for GeO molecule are calculated by the multireference configuration interaction method (MRCI) and MRCI with the Davidson's corrections (MRCI+Q) with aug-cc-pVTZ basis set. All these states involved dissociate into the same dissociation channel $Ge(³P)+O(³P).$ For the four states, the spectroscopic parameters $(R_e, D_e, ω_e, B_e, ω_e\chi_e$ and $T_e)$ have been obtained, which shows that our results are in very good agreement with the experimental value and other theoretical data at MRCI+Q level. The dipole moments of these states are also obtained. In addition, based on the accurate results of spectroscopic constants at MRCI+Q level, the first 30 vibrational states are determined for the four low-lying electronic states when $J=0.$ The vibrational levels $G(v)$ and inertial rotation constants Bv at MRCI+Q level are calculated when $J=0,$ the results of $X¹Σ^+$ and $A¹\Pi$ states are in concordance with the available other theoretical values and experimental work. The dissociation limits, dissociation energies, electronic configurations at equilibrium internuclear distance for $a'³Σ^+,$ $a³\Pi$ states also are predicted for the first time.