The potential energy curve (PEC) of BeF(X2Σ+) radical is investigated by using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach over the internuclear separation range from 0.0522 to 2.0472 nm. The PEC is fitted to the analytic Murrell-Sorbie function, which is employed to accurately determine the spectroscopic parameters. The present D0, De, Re, ωe, ωeχe, αe and Be are 6.14 eV, 6.22 eV, 0.1372 nm, 1236.12 cm-1, 9.11 cm-1, 0.0175 cm-1 and 1.4651 cm-1, respectively. These parameters have been compared with those of previous investigations reported in the literature. With PEC determined at the present level of theory, a total of 75 vibrational states have been predicted for the first time by numerically solving the radial Schrdinger equation of nuclear motion using the Numerov method. For each vibrational state, the complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined for the first time. Comparing with the available experiments and other theories, we find that the present spectroscopic parameter and molecular constant results are more accurate and complete than the previous theoretical investigations.
The high level quantum chemistry ab inito multi-reference configuration interaction(MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 Λ–S electronic states(X1Σ+,A1Π,1,1Σ-,3Σ+,3Π,3?,3Σ-,5Σ+,5Π,5?,1Π(II),5Σ+(II),1Π(III),and1Π(IV)) of AsO+radical correlated to the dissociation limit As+(3P g)+ O(3P g) and As+(1D g) + O(1D g).In order to obtain better potential curves and more accurate spectroscopic properties,the Davidson modification is taken into account.With the potential energy curves(PECs) determined here,vibrational levels G(υ) and inertial rotation constants Bυare computed for all the bound electronic states when the rotational quantum number J equals zero(J = 0).Except for the states X1Σ+,A1Π,it is the first time that the multi-reference configuration calculation has been used on the 13 Λ–S electronic states of the AsO+radical.The potential energy curves of all the Λ–S electronic states are depicted according to the avoided crossing rule of the same symmetry.Spin–orbit coupling effect(SOC) is introduced into the states X1Σ+,A1Π,3Π to consider its effects on the spectroscopic properties.Transition dipole moments(TDMs) from A1Π1,3Π1states to the ground state X1Σ+0+are predicted as well.
