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

作者：Shi, D. H.^*; Liu, H.; Sun, J. F.; Liu, Y. F.; Zhu, Z. L.

来源：Journal of Molecular Spectroscopy, 2010, 264(1): 55-60.

DOI：10.1016/j.jms.2010.09.001

• BO isotope effect
• Potential energy curve
• Spectroscopic parameter
• Molecular constant

The potential energy curves (PECs) of four low-lying electronic states of the BO radical including two (2)Sigma(+) and two (2)Pi 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 005 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 omega(e) omega(e)x(e) alpha(e) and B-e) of two main isotopologues ((BO)-B-11-O-16 and (BO)-B-10-O-16) 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 (BO)-B-11-O-16(X-2 Sigma(+)) 60 for the (BO)-B-10-O-16(X-2 Sigma(+)) 66 for the (BO)-B-11-O-16(A(2)Pi) and 64 for the (BO)-B-10-O-16(A(2)Pi) are predicted for the non-rotating molecule For each vibrational state of the (BO)-B-11-O-16(X-2 Sigma(+)) (BO)-B-10-O-16(X-2 Sigma(+)) (BO)-B-11-O-16(A(2)Pi) and (BO)-B-10-O-16(A(2)Pi) the vibrational level G(-v) inertial rotation constant B-nu and centrifugal distortion constant D-v have been determined Comparison with the available data shows that the present molecular constants are

• 出版日期2010-11
• 单位河南师范大学; 信阳师范学院