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Half-projected Hartree–Fock model for computing potential-energy surfaces

✍ Scribed by Yves G. Smeyers; Angel M. BruceñNta

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
372 KB
Volume
14
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

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.

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