Pseudopotentials for hybridized carbon atoms
Article first published online: 5 SEP 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 1, pages 49–59, 5 January 2013
How to Cite
Drujon, J. and Carissan, Y. (2013), Pseudopotentials for hybridized carbon atoms. J. Comput. Chem., 34: 49–59. doi: 10.1002/jcc.23104
- Issue published online: 23 NOV 2012
- Article first published online: 5 SEP 2012
- Manuscript Accepted: 13 AUG 2012
- Manuscript Revised: 10 AUG 2012
- Manuscript Received: 12 JUN 2012
- Ministère de l'enseignement supérieur et de la recherche
- polycyclic aromatic hydrocarbons;
Pseudopotentials for hybridized atoms are extracted and combined. The study focuses on sp2 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.