Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule.

The potential energy curves of the 19 lowest-lying singlet and triplet electronic states in the (2S+1)Λ((+/-)) representation of the AsCl molecule have been investigated using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method including single and double excitations and with the Davidson correction. The harmonic frequency ω e, the internuclear distance R e, the dipole moment, and the electronic energy with respect to the ground state T e were calculated for the electronic states considered. By using the canonical functions approach, the eigenvalue E v, the rotational constant B v, and the abscissae of the turning points R min and R max were calculated for the electronic states up to the vibrational level v = 60.

Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects.

The electronic structures with spin-orbit effects of the zirconium nitride ZrN molecule are investigated by the methods of multireference single and double configuration interaction. The potential energy curves are calculated along with the spectroscopic constants for the lowest-lying 34 spin-orbit states Ω in ZrN. A good agreement is displayed by comparing the calculated spectroscopic constants with those available experimentally.