Publications

The potential energy curves of the 19 lowest-lying singlet and triplet electronic states in the 2S+1Λ(+/−) 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 ωe, the internuclear distance Re, the dipole moment, and the electronic energy with respect to the ground state Te were calculated for the electronic states considered. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissae of the turning points Rmin and Rmax 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.