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 possible uses of the half-projected Hartree-Fock (HPHF) scheme for computing potential-energy surfaces for both singlet and triplet states are investigated. For that purpose, a new procedure based on the simultaneous solution of two eigenvalue equations is presented for calculating the HPHF function. Applications are given in the cases of the singlet ground state and lowest triplet state of the lithium molecule. In both cases, the HPHF scheme is found to yield the correct general shape of the curves. The features of these curves are discussed. Finally, it is concluded that the HPHF model seems to be useful as a tool for determining potential-energy surfaces, especially in the cases of large molecules where more sophisticated methods are unmanageable.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560140511
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