Interaction Potential between Li⁺ and H₂. II. Region Appropriate for Vibrational Excitation

Abstract

A self-consistent-field (SCF1 calculation of the interaction energy between Li+(1s) and H2(X10+) has been computed using wavefunctions near the Hartree-Fock limit. An analytical expression for the intermolecular surface has been determined in the form where X is the distance between the Li+ and H2 centers of mass, | = R- Re, Re= 1.4 a.u., R is the Hî bond distance, 8 is the angle formed by X and R, and is valid for -0.40.6 And 2.0 X 12.0 A.U. Unlike He-H 2, The Li+-H2 Interaction Is Found To Be Consistent With The Dumbbell Model. Scf Calculations Appear Adequate For The Calculation Of Interaction Energies For Closed-Shell-Ion-Closed-Shell-Neutral-Diatomicmolecule Systems Even At Large X.