Chemical Physics Letters, Vol.367, No.5-6, 533-536, 2003
Point group symmetries of the molecular orbitals of HD+ beyond the Born-Oppenheimer approximation
The isotope shifts, of the electronic states of HD+ are calculated, for the first time, within an adiabatic MO-LCAO theory. A typical heteronuclear C-infinityv correlation diagram comes out, obeying conservation of point group orbital symmetries and noncrossing rule. (C) 2002 Elsevier Science B.V. All rights reserved.