ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The ground state energy of the He2 system is calculated according to the techniques described in Paper I around the van der Waals equilibrium, without assuming the constancy of the intraatomic correlation energies. The second-order results do not present an attractive region; the S2 decrease of the intraatomic correlation correlation corrections is larger than the attractive interatomic correlation corrections. The further orders reverse progressively the situation and finally give a qualitatively correct potential curve after the fifth order. Reaching almost exact solutions in the considered basis, one can demonstrate that the intermolecular calculation of the system A + B in the union of the basis for A and B involves an energy decrease which simply represents the effect of the extension of the basis set; and that a proper intermolecular calculation must compare the A + B energy with the A and B energies calculated in conveniently extended basis sets including the vacant MO's of the partner.
Zusätzliches Material:
5 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560080103
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