Core ionization potentials from self-interaction corrected Kohn-Sham orbital energies

Journal of Chemical Physics

Volumn 127, Issue 17, 2007, Pages

  Tu, Guangde ^a,b   Carravetta, Vincenzo ^a   Vahtras, Olav ^b   Ågren, Hans ^b  

^a CNR   (Italy)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRONS; ORGANIC COMPOUNDS;

CORE IONIZATION POTENTIALS; DIFFERENT BASIS SETS; KOHN-SHAM ORBITAL ENERGIES;

IONIZATION POTENTIAL;

EID: 35948963605     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2777141     Document Type: Article

References (24)

1. K. Siegbahn, C. Nordling, A. Fahlman, ESCA-Atomic, Molecular and Solid State Structure Studied by Means of Electron Spectroscopy (North-Holland, Amsterdam, 1966).
2. K. Siegbahn, C. Nordling, G. Johansson, ESCA Applied to Free Molecules (North-Holland, Amsterdam, 1969).
3. O. Plekan, V. Feyer, R. Richter, M. Coreno, M. de Simone, K. C. Prince, and V. Carravetta (unpublished).
4. V. Carravetta, H. Årgen, and A. Cesar, Chem. Phys. Lett. 148, 210 (1988).
5. O. Plashkevych, H. Ågren, L. Karlsson, and L. G. M. Pettersson, J. Electron Spectrosc. Relat. Phenom. 106, 51 (2000).
6. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
7. E. Suraud, C. Legrand, and P. G. Reinhard, J. Phys. B 35, 1115 (2002).
8. H. Chermette, I. Ciofini, and C. Adamo, Chem. Phys. Lett. 380, 12 (2003).
9. J. A. Nichols, J. Garza, R. Vargas, and D. A. Dixon, J. Chem. Phys. 114, 639 (2001).
10. S. Patchkovskii and T. Ziegler, J. Chem. Phys. 116, 7806 (2002).
11. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 121, 8187 (2004).
12. DALTON, a molecular electronic structure program, Release 2.0, 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html
13. W. L. Jolly, K. D. Bomben, and C. J. Eyermann, Ann. Phys. (N.Y.) 31, 433 (1984).
14. G. Polzonetti, C. Battocchio, G. Lucci, M. Dettin, R. Gambaretto, C. Di Bello, and V. Carravetta, Mater. Sci. Eng., C 26, 929 (2006).
15. L. S. Cederbaum, W. Domcke, J. Schirmer, and W. von Niessen, Adv. Chem. Phys. 65, 115 (1986).
16. S. J. Desjardins, A. D. O. Bagawan, Z. F. Liu, K. H. Tan, Y. Wang, and E. R. Davidson, J. Chem. Phys. 103, 6385 (1995).
17. D. P. Chong, Chem. Phys. Lett. 232, 486 (1995).
18. D. P. Chong, J. Chem. Phys. 103, 1842 (1995).
19. C. Bureau, D. P. Chong, K. Endo, J. Delhalle, G. Lecayon, and A. Le Moel, Nucl. Instrum. Methods Phys. Res. B 269, 1 (1997).
20. C. H. Hu and D. P. Chong, Chem. Phys. Lett. 262, 729 (1996).
21. M. Stener, A. Lisini, and P. Decleva, Chem. Phys. 191, 141 (1995).
22. L. Triguero, O. Plashkevych, H. Ågren, and L. G. M. Pettersson, J. Electron Spectrosc. Relat. Phenom. 104, 195 (1999).
23. D. P. Chong and S. R. Langhoff, J. Chem. Phys. 84, 5606 (1986).
24. C. L. Pekeris, Phys. Rev. 112, 1649 (1958).