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Structural Isomers of C 20 Revisited: The Cage and Bowl Are Almost Isoenergetic
Author(s) -
Grimme Stefan,
MückLichtenfeld Christian
Publication year - 2002
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/1439-7641(20020215)3:2<207::aid-cphc207>3.0.co;2-#
Subject(s) - cage , chemistry , crystallography , computational chemistry , materials science , stereochemistry , combinatorics , mathematics
The error lies with nonoptimised geometries: A number of theoretical studies show a clear energetic difference, which may in fact not exist. Reinvestigation of the three lowest‐lying isomers of C 20 (ring, bowl and cage structures; see graphic) using single‐ and multireference MP2 methods provided more conclusive answers. That the cage is only slightly higher in energy than the bowl structure indicates a significant error has obscured the results of many approximate calculations.