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Half‐projected Hartree–Fock model for computing potential‐energy surfaces
Author(s) -
Smeyers Yves G.,
BruceñNta Angel M.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140511
Subject(s) - singlet state , hartree–fock method , eigenvalues and eigenvectors , potential energy , ground state , function (biology) , yield (engineering) , scheme (mathematics) , triplet state , state (computer science) , energy (signal processing) , chemistry , molecule , quantum mechanics , computational chemistry , physics , mathematics , algorithm , thermodynamics , mathematical analysis , excited state , evolutionary biology , biology
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.