Quasi-molecular orbital calculation using the DV-X alpha method in Ne-Ne collisions

Molecular orbital calculations were performed for Ne-Ne quasi-molecules for med during collisions by changing the internuclear distance between 0.01 an d 10 a.u. using the discrete variational (DV)-X alpha MO calculational meth od. The equilibrium number of electrons on the basis atomic orbitals were e stimated as a function of internuclear distance from which the critical int el nuclear distance to form quasi-molecular orbitals were deduced, (C) 1999 Elsevier Science B.V. All rights reserved.