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Ab initio calculations on large molecules using molecular fragments characterization of anthracene and phenanthrene
Author(s) -
Christoffersen Ralph E.
Publication year - 2009
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.560070722
Subject(s) - phenanthrene , anthracene , ab initio , computational chemistry , chemistry , molecule , molecular orbital , characterization (materials science) , electronic structure , ab initio quantum chemistry methods , materials science , organic chemistry , nanotechnology
An ab initio procedure (the molecular fragment method) has been applied to the determination of the electronic structure of anthracene and phenanthrene. Both total energy and molecular orbital structure are examined, and the results are compared with experimental as well as other theoretical investigations.