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Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C 60
Author(s) -
Paulus Beate
Publication year - 2004
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.20156
Subject(s) - buckminsterfullerene , wave function , electronic correlation , ab initio , yield (engineering) , chemistry , graphite , density functional theory , molecular physics , computational chemistry , atomic physics , physics , quantum mechanics , fullerene , thermodynamics , molecule , organic chemistry
First‐principle calculations for large extended systems such as the buckminsterfullerene C 60 are mainly performed within density functional theory. They yield reasonable agreement with experiment, but wave‐function‐based correlations methods are preferable to obtain better insight into the correlation properties. Starting from a Hartree–Fock calculation for the solid, an incremental scheme relying on localized orbitals is developed for the correlation energy of C 60 . This many‐body expansion converges well with distance of localized bonds involved in the correlation methods and with order of increments. A detailed knowledge of the influence of the correlation effects on the binding and the bond alternation is achieved. Comparison with diamond, graphite, and polyacetylene is made. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004