Author(s)

Khalil Badreddine, Nayla El-Kork, Mahmoud Korek

Faculty of Science, Beirut Arab University, Riad El Solh, Beirut, Lebanon.
Khalifa University, Sharjah, UAE.

The potential energy curves have been investigated for the 40 lowest electronic states in the ^2s+1Λ^(±)representation below 25000 cm^-1 of the molecule NiO via CASSCF, MRCI (single and double excitation with Davidson correction) and CASPT2 methods. The harmonic frequency ω_e , the internuclear distance r_e, the rotational constant B_e, the electronic energy with respect to the ground state T_e, and the permanent dipole moment μ have been calculated. By using the canonical functions approach, the eigenvalues E_v, the rotational constant B_v and the abscissas of the turning points r_min and r_max have been calculated for the considered electronic states up to the vibration level v = 12. Eleven electronic states have been studied theoretically here for the first time. The comparison of these values to the theoretical and experimental results available in literature shows a very good agreement.

ab Initio Calculation; NiO Molecule; Potential Energy Curves; Spectroscopic Constants; Dipole Moment; Rovibrational Calculation

K. Badreddine, N. El-Kork and M. Korek, "Electronic Structure with Rovibrationl and Dipole Moment Study of the NiO Molecule," Journal of Modern Physics, Vol. 3 No. 8, 2012, pp. 839-849. doi: 10.4236/jmp.2012.38110.