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Pseudopotentials for hybridized carbon atoms
Author(s) -
Drujon J.,
Carissan Y.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23104
Subject(s) - pseudopotential , density functional theory , atomic physics , electronic structure , ab initio , electron , carbon fibers , ab initio quantum chemistry methods , chemistry , molecular physics , computational chemistry , materials science , physics , quantum mechanics , molecule , composite number , composite material , organic chemistry
Pseudopotentials for hybridized atoms are extracted and combined. The study focuses on sp 2 carbon atoms and their combination to give rise to a π electronic system. As electrons of interest are treated explicitly, any ab initio method can be used, thus, configuration interaction methods and time‐dependent density functional theory are used and compared. All electron and pseudopotential calculations are in good agreement for electronic transition spectroscopy (0.2 eV difference), geometrical parameters (error of 0.8 pm), and reaction energies. © 2012 Wiley Periodicals, Inc.