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Excited electronic states and relative stabilities of C 80 isomers
Author(s) -
Slanina Zdeněk,
Lee ShyiLong,
Uhlík Filip,
Adamowicz Ludwik,
Nagase Shigeru
Publication year - 2006
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.20912
Subject(s) - excited state , zindo , chemistry , partition (number theory) , fullerene , electronic structure , population , singlet state , symmetry (geometry) , wave function , atomic physics , computational chemistry , physics , molecule , combinatorics , mathematics , demography , organic chemistry , sociology , geometry
Abstract Very high temperatures of fullerene synthesis allow for a significant population of excited electronic states and thus for non‐negligible electronic partition functions. The issue is studied on the C 80 isomeric system, as relatively low‐lying electronic excited states are known in this case. The set consists of seven isolated pentagon‐rule (IPR) cages. Computations suggest a species of D 5 d symmetry as the lowest‐energy structure in the set, although in observations a cage of D 2 symmetry is more populated. The electronic partition functions are evaluated by means of the ZINDO method. The computed effects of the electronic excited states are still larger than in the previously tested examples. It is shown, however, that for the special conditions of the fullerene synthesis/isolation, the electronic partition function based on the singlet excited states only should better reflect the experimental population findings. The study is complemented with the MP2 =FC/6‐31G* evaluation of the separation energy between the D 5 d and D 2 isomers that places the D 2 species ∼2.8 kcal/mol below the D 5 d cage, i.e., the reversed order than in several previous calculations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem 2006