Andrew W. Raczkowski, William A. Lester Jr., et al.
The Journal of Chemical Physics
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.
Andrew W. Raczkowski, William A. Lester Jr., et al.
The Journal of Chemical Physics
Joachim Schaefer, William A. Lester Jr.
Chemical Physics Letters
Barbara J. Garrison, William A. Lester Jr., et al.
The Journal of Chemical Physics
Frank Rebentrost, William A. Lester Jr.
The Journal of Chemical Physics