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Incidence of the muffin‐tin approximation on the electronic structure of large clusters calculated by the MS – LSD method: The typical case of C 60
Author(s) -
Razafinjanahary H.,
Rogemond F.,
Chermette H.
Publication year - 1994
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.560510508
Subject(s) - cluster (spacecraft) , tin , stability (learning theory) , phase (matter) , chemistry , fullerene , molecule , gas phase , distribution (mathematics) , physics , quantum mechanics , mathematics , computer science , mathematical analysis , organic chemistry , machine learning , programming language
The MS – LSD method remains a method of interest when rapidity and small computer resources are required; its main drawback is some lack of accuracy, mainly due to the muffin‐tin distribution of the potential. In the case of large clusters or molecules, the use of an empty sphere to fill, in part, the large intersphere region can improve greatly the results. Calculations bearing on C 60 has been undertaken to underline this trend, because, on the one hand, the fullerenes exhibit a remarkable possibility to fit a large empty sphere in the center of the cluster and, on the other hand, numerous accurate calculations have already been published, allowing quantitative comparison with our results. Our calculations suggest that in case of added empty sphere the results compare well with the results of more accurate calculations. The calculated electron affinity for C 60 and C 60 −are in reasonable agreement with experimental values, but the stability of C 60 2−in gas phase is not found. © 1994 John Wiley & Sons, Inc.