INTERATOMIC POTENTIALS FOR ARLI-FUNCTIONAL THEORY( OBTAINED BY SCF, MP2 AND DENSITY)

The interatomic potential for the ground state (X(1) Sigma) of ArLi+ w as determined by SCF, MP2 and density functional theory methods, using large Gaussian-type basis functions. It was found that the MP2 potent ial was in excellent agreement with an accurate extended group functio n model; the density functional theory results were less satisfactory but better than the corresponding SCF results. (C) 1997 Published by E lsevier Science B.V.