On calculations of dipole moments of HCl+ and DCl+ molecular ions

Abstract

Dipole moment functions of isotopomeric molecular ions, HCl+ and DCl+, are considered in the two coordinate systems, center of mass of nuclei and center of nuclear charges, both through simple analytical derivations and ab initio calculations of electronic structure at various interatomic separations. An origin of the different values for dipole moments of the isotopomers is discussed and demonstrated by the calculation data.