MRCI study on spectroscopic and molecular properties of four low-lying electronic states of the BO radical

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Abstract The potential energy curves (PECs) of four low-lying electronic states of the BO radical, including two 2 Σ + and two 2 Π states, have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with the cc-pV5Z basis set for internuclear separations from 0.05 to 2.0 nm. The effect on the PECs by the relativistic correction has been taken into account. With these PECs, the spectroscopic parameters ( T e , D 0 , D e , R e , ω e , ω e x e , α e and B e ) of two main isotopologues ( 11 B 16 O and 10 B 16 O) have been determined. These parameters have been compared in detail with those of previous investigations reported in the literature, and excellent agreement has been found between the available data and the present results. By solving the radial Schrodinger equation of nuclear motion, 60 vibrational states for the 11 B 16 O(X 2 Σ + ), 60 for the 10 B 16 O(X 2 Σ + ), 66 for the 11 B 16 O(A 2 Π) and 64 for the 10 B 16 O(A 2 Π) are predicted for the non-rotating molecule. For each vibrational state of the 11 B 16 O(X 2 Σ + ), 10 B 16 O(X 2 Σ + ), 11 B 16 O(A 2 Π) and 10 B 16 O(A 2 Π), the vibrational level G ( υ ), inertial rotation constant B υ and centrifugal distortion constant D υ have been determined. Comparison with the available data shows that the present molecular constants are reliable and accurate. The ro-vibrational levels have been calculated for the X 2 Σ + and A 2 Π states of two main species for future laboratory research.