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

Abstract

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. The values obtained in the present work agree well with corresponding values available in the literature for several electronic states. Fifteen new electronic states were investigated here for the first time.