DFT calculation of core-electron binding energies

Journal of Electron Spectroscopy and Related Phenomena

Volumn 133, Issue 1-3, 2003, Pages 69-76

  Takahata, Yuji ^a   Chong, Delano P ^b  

^a UNIVERSITY OF CAMPINAS   (Brazil)

^b UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

ADF; CEBE; Core electron binding energy; DFT; ESCA; XPS

Indexed keywords

CARRIER CONCENTRATION; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; POLARIZATION; PROBABILITY DENSITY FUNCTION; SYNCHROTRONS; X RAY PHOTOELECTRON SPECTROSCOPY;

AVERAGE ABSOLUTE DEVIATIONS (AAD); ORBITAL POTENTIALS;

BINDING ENERGY;

EID: 0242695681     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2003.08.001     Document Type: Article

References (71)

1. K. Siegbahn, C. Nording, J. Hedman, P.F. Heden, K. Hamrin, U. Gelius, T. Bergmark, L.O. Werme, R. Manne, Y. Baer, ESCA Applied to Free Molecules, North-Holland, Amsterdam, 1969.
2. (a) Jolly W.L., Hendrickson D.N. J. Am. Chem. Soc. 92:1970;1863
3. (b) W.L. Jolly, in: D.A. Shirley (Ed.), Electron Spectroscopy, North-Holland, Amsterdam, 1972, p. 629.
4. Shirley D.A. Adv. Chem. Phys. 23:1973;85.
5. Bahr J. Comptemp. Phys. 4:1973;320.
6. Jolly W.L. Coord. Chem. Rev. 13:1974;47.
7. Gelius U. Physica Scripta. 9:1974;133.
8. Basch H. J. Electron. Spectrosc. 5:1974;463.
9. M.E. Schwartz, in: H.F. Schaefer (Ed.), Application of Electronic Structure Theory, Plenum Press, New York, 1977, p. 357.
10. E. Lindholm, L. Åsbrink, Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method, Springer-Verlag, Berlin, 1985.
11. Chong D.P. J. Mol. Sci. (Wuhan, China). 2:1982;55.
12. L. Åsbrink, Private communications to D.P. Chong, 1979.
13. Bagus P.S., Illas F., Pacchioni G., Parmigiani F. J. Electron. Spectrosc. Rel. Phenom. 100:1999;215. (and references therein).
14. (a) Gel'mukhanov F., Ågren H. J. Chem. Phys. 103:1995;5848
15. (b) Gel'mukhanov F., Yang L., Ågren H. J. Chem. Phys. 105:1996;5224
16. (c) Triguero L., Pettersson L.G.M., Ågren H. Phys. Rev. B. 58:1998;8097
17. (d) Triguero L., Pettersson L.G.M., Ågren H. J. Phys. Chem. A. 102:1998;10599
18. (e) Triguero L., Plashkevych O., Pettersson L.G.M., Ågren H. J. Electron. Spectrosc. Rel. Phenom. 104:1999;195
19. (f) Snis A., Matar S.F., Plashkevych O., Ågren H. J. Chem. Phys. 111:1999;9678
20. (g) Plashkevych O., Ågren H., Karlsson L., Pettersson L.G.M. J. Electron. Spectrosc. Rel. Phenom. 106:2000;51.
21. Carniato S., Millié P. J. Chem. Phys. 116:2002;3521.
22. Chong D.P. Chem. Phys. Lett. 232:1995;486.
23. Chong D.P. J. Chem. Phys. 103:1995;1842.
24. Williams A.R., deGroot R.A., Sommers C.B. J. Chem. Phys. 63:1975;628.
25. Jolly W.L., Bomben K.D., Eyermann C.J. Atom. Data Nucl. Data Tabl. 31:1984;433.
26. D.P. Chong, in: K.D. Sen (Ed.), Reviews in Modern Quantum Chemist, A Celebration of the Contributions of R.G. Parr, World Scientific, Singapore, 2002, p. 1106.
27. Cavigliasso G., Chong D.P. J. Chem. Phys. 111:1999;9485.
28. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 103:1995;4572.
29. Perdew J.P., Wang Y. Phys. Rev. B. 33:1986;8800.
30. M. Ernzerhof, K. Burke, J.P. Perdew, in: J.M. Seminario (Ed.), Recent Developments and Applications of Modern Density Functional Theory, Elsevier, Amsterdam, 1996, p. 207 (and references therein).
31. M.E. Casida, C.D. Daul, A. Goursot, A. Koester, L. Pettersson, E. Proynov, A. St-Amant, D.R. Salahub, H. Duarte, N. Dodbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, A. Vela, deMon-KS, Version 3.4; deMon Software, University of Montreal, Montreal, Canada, 1997.
32. Chong D.P., Aplincourt P., Bureau C. J. Phys. Chem. A. 106:2002;356.
33. ADF Program System, Release 2002/2003, Scientific Computing & Modelling, NV, Amsterdam, 2000.
34. Sorensen S.L., Osborne S.J., Ausmees A., Kikas A., Correia N., Svensson S., Naves de Brito A., Persson P., Lunell S. J. Chem. Phys. 105:1996;10719.
35. Sæthre L.J., Sværen O., Svensson S.L., Osborne S., Thomas T.D., Jauhiainen J., Aksela S. Phys. Rev. A. 55:1997;2748.
36. Sundin S., Sæthre L., Sorensen S.L., Ausmees A., Svensson S. J. Chem. Phys. 110:1999;5806.
37. Giertz A., Børve K.J., Bäßler M., Wiesner K., Svensson S., Karlsson L., Sæthre L.J. Chem. Phys. 277:2002;83.
38. G. Cavigliasso, M.Sc. Thesis, University of British Columbia, Vancouver, Canada, 1999.
39. Schipper P.R.T., Gritsenko O.V., van Gisbergen S.J.A., Baerends E.J. J. Chem. Phys. 112:2000;1344.
40. Gritsenko O.V., van Leeuwen R., van Lenthe E., Baerends E.J. Phys. Rev. A. 51:1995;1944.
41. Gritsenko O.V., van Leeuwen R., Baerends E.J. Int. J. Quant. Chem. 61:1997;231.
42. van Leeuwen R., Baerends E.J. Phys. Rev. A. 49:1994;2421.
43. Chong D.P., Gritsenko O.V., Baerends E.J. J. Chem. Phys. 116:2002;1760.
44. D.P. Chong, E. van Lenthe, S.J.A. van Gisbergen, E.J. Baerends, to be published.
45. O. Madelung (Ed.), Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, vol. 21, Springer, Berlin, 1992.
46. K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure, Van Nostrand-Reinhold, New York, 1979.
47. van Voorhis T., Scuseria G.E. J. Chem. Phys. 109:1998;400.
48. Becke A.D. Phys. Rev. A. 38:1988;3098.
49. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
50. Filatov M., Thiel W. Mol. Phys. 91:1997;847.
51. Perdew J.P. Phys. Rev. B. 33:1986;8822.
52. Tsuneda T., Suzumura T., Hirao K. J. Chem. Phys. 110:1999;10664.
53. Hammer B., Hansen L.B., Norskov J.K. Phys. Rev. B. 59:1999;7413.
54. J.P. Perdew, in: P. Ziesche, H. Eschrig (Eds.), Electronic Structure of Solids, Akademie, Berlin, 1991, p. 11.
55. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671 Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. E. 48:1993;4978.
56. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. B. 46:1992;6671 Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., Fiolhais C. Phys. Rev. E. 48:1993;4978.
57. Zhang Y., Yang W. Phys. Rev. Lett. 80:1998;890.
58. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865 Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. E. 78:1997;1396.
59. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865 Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. E. 78:1997;1396.
60. Proynov E.I., Sirois S., Salahub D.R. Int. J. Quant. Chem. 64:1997;427.
61. Proynov E.I., Chermette H., Salahub D.R. J. Chem. Phys. 113:2000;10013.
62. Boese A.D., Doltsinis N.L., Handy N.C., Sprik M. J. Chem. Phys. 112:2000;1670.
63. J.B. Krieger, J. Chen, G.J. Iafrate, S. Kurth, Modified Krieger-Chen-Iafrate-Savin Functional, unpublished.
64. Hamprecht F.A., Cohen A.J., Tozer D.J., Handy N.C. J. Chem. Phys. 109:1998;6264.
65. Boese A.D., Doltsinis N.L., Handy N.C., Sprik M. J. Chem. Phys. 112:2000;1670.
66. Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. 82:1999;2544 Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. E. 82:1999;5179.
67. Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. 82:1999;2544 Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. E. 82:1999;5179.
68. Filatov M., Thiel W. Phys. Rev. A. 57:1998;189.
69. A.D. Boese, N.C. Handy, submitted to J. Chem. Phys.
70. J.B. Krieger, J. Chen, G.J. Iafrate, A. Savin, in: A. Gonis, N. Kioussis (Eds.), Electron Correlations and Materials Properties, Plenum, New York, 1999.
71. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200.