Cluster modelling of O(1s) core excitons at the (100) surface of alkaline-earth oxides

Molecular Physics

Volumn 101, Issue 1-2, 2003, Pages 255-265

  Pascual, J L ^a   Pettersson, L G M ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL LATTICES; ELECTRON ENERGY LEVELS; ELECTRON SPECTROSCOPY; ELECTRONIC DENSITY OF STATES; ION EXCHANGE; IONIZATION; NUMERICAL METHODS; POTENTIAL ENERGY; SURFACE STRUCTURE; ULTRAVIOLET SPECTROSCOPY; X RAY SPECTROSCOPY;

ALKALINE EARTH SOLIDS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD CALCULATION; CORE EXCITATIONS; CORE POLARIZATION POTENTIAL; IONIZATION POTENTIAL; MADELUNG POTENTIALS; MOTT-LITTLETON APPROACH; NEAR EDGE X RAY ABSORPTION FINE STRUCTURE; STATIC EXCHANGE APPROACH;

ALKALINE EARTH METAL COMPOUNDS;

EID: 1542318233     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970210162835     Document Type: Article

References (42)

1. Lindner, Th., Sauer, H., Engel, W., and Kambe, K., 1986. Phys. Rev. B, 33:22
2. Nakai, S., Mitsuishi, T., Sugawara, H., Maezawa, H., Matsukawa, T., Mitani, S., Yamasaki, K., and Fujikawa, T., 1987. Phys. Rev. B, 36:9241
3. Kuiper, P., private communication
4. Weng, X., and Rez, P., 1989. Phys. Rev. B, 39:7405
5. Grunes, L. A., Leapman, R. D., Wilker, C. N., Hoffmann, R., and Kunz, A. B., 1982. Phys. Rev. B, 25:7157
6. Mizoguchi, T., Tanaka, I., Yoshiya, M., Oba, F., Ogasawara, K., and Adachi, H., Phys. Rev. B, 612180 1000
7. Barr, T. L., and Brundle, C. R., 1992. Phys. Rev. B, 46:9199
8. Corneille, J. S., He, J.-W., and Goodman, D. W., 1994. Surface Sci., 306:269
9. Van Doveren, H., and Verhoeven, J. A. Th., 1980. J. Electron Spectrosc. related Phenom., 21:265
10. Sosulnikov, M. I., and Teterin, Yu. A., 1992. J. Electron. Spectrosc. related Phenom., 59:111
11. Broughton, J. Q., and Bagus, P. S., 1987. Phys. Rev. B, 36:2813
12. Bagus, P. S., Pacchioni, G., Sous, C., Minerva, T., and Parmigiani, F., 1992. Chem. Phys. Lett., 196:641
13. Pacchioni, G., and Bagus, P. S., 1994. Phys. Rev. B, 50:2576
14. Pettersson, L. G. M., and Pacchioni, G., 1994. Chem. Phys. Lett., 219:107
15. Ågren, H., Carravetta, V., Vahtras, O., and Pettersson, L. G. M., 1994. Chem. Phys. Lett., 222:75
16. Pettersson, L. G. M., Ågren, H., Vahtras, O., and Carravetta, V., 1995. J. chem. Phys., 103:8713
17. Pascual, J.-L., Pettersson, L. G. M., and Ågren, H., 1997. Phys. Rev. B, 56:7716
18. Pettersson, L. G. M., Ågren, H., Vahtras, O., and Carravetta, V., 1996. Phys. Rev. B, 53:16074
19. Wyckoff, R. W. G., 1963. Crystal Structures New York:Wiley.
20. Dunning, T. H., Jr. 1970. J. chem. Phys., 53:2823
21. Nygren, M. A., Pettersson, L. G. M., Barandiarán, Z., and Seijo, L., 1994. J. chem. Phys., 100:2010
22. Andzelm, J., Klobukowsky, M., Radzio-Andzelm, E., Sakai, Y., and Tatewaki, H., 1984. Gaussian Basis Sets for Molecular Calculations Edited by:Huzinaga, S., Amsterdam:Elsevier.
23. Huzinaga, S., Barandiarán, Z., Seijo, L., and Klobukowsky, M., 1987. J. chem. Phys., 86:2132
24. Seijo, L., Barandiarán, Z., and Huzinaga, S., 1989. J. chem. Phys., 91:7011
25. Barandiarán, Z., Seijo, L., and Huzinaga, S., 1991. J. chem. Phys., 94:3762
26. Barandiarán, Z., and Seijo, L., 1991. Can. J. Chem., 70:409
27. Seijo, L., and Barandiarán, Z., 1999. Computational Chemistry:Reviews of Modern Trends Edited by:Leszczynski, J., Vol. 4, 55Singapore:World Scientific.
28. Dunning, T. H., Jr. and Hay, P. J., 1977. Modern Theoretical Chemistry Edited by:Schaeffer, H. F., III. Vol. 3, New York:Plenum Press.
29. Mahan, G. D., 1980. Solid State Ionics, 1:29
30. Barandiarán, Z., and Seijo, L., 1988. J. chem. Phys., 89:5739
31. Barandiarán, Z., and Seijo, L., 1992. Computational Chemistry:Structure, Interactions and Reactivity Edited by:Fraga, S., 435Amsterdam:Elsevier.
32. Pascual, J. L., Seijo, L., and Barandiarán, Z., 1993. J. chem. Phys., 98:9715
33. Parry, D. E., 1975. Surface Sci., 49:433
34. Parry, D. E., 1976. Surface Sci., 54:195
35. Pettersson, L. G. M., Seijo, L., and Nygren, M. A., ECPAIMP, an integral program for ECP and AIMP calculations
36. Almlöf, J., Faegri, K., Jr., Feyereisen, M., and Korsell, K., Disco, a direct SCF and MP2 code
37. Langhoff, P. W., 1979. Electron-Molecule and Photon-Molecule Collisions Edited by:Rescigno, T. N., McKoy, B. V., and Schneider, B., 183New York:Plenum.
38. Müller, W., Flesch, J., and Meyer, W., 1984. J. chem. Phys., 80:3297
39. Mott, N. F., and Littleton, M. J., 1938. Trans. Faraday Soc., 34:485
40. Rittner, E. S., Hutner, R. A., and du Pré, F. K., 1949. J. chem. Phys., 17:198
41. Hutner, A. S., Rittner, E. S., and du Pré, K. F., 1949. J. chem. Phys., 17:204
42. Janssen, G. J. M., and Nieuwpoort, W. C., 1988. Phys. Rev. B, 38:3449