Theoretical spectroscopy on K-2, K-1L-1, and L-2 double core hole states of SiX4 (X = H, F, Cl, and CH3) molecules

Chemical Physics

Volumn 384, Issue 1-3, 2011, Pages 28-35

  Takahashi, Osamu ^a   Tashiro, Motomichi ^b,c   Ehara, Masahiro ^b,c,d   Yamasaki, Katsuyoshi ^a   Ueda, Kiyoshi ^e  

^a HIROSHIMA UNIVERSITY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c National Institutes of Natural Sciences   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^e TOHOKU UNIVERSITY   (Japan)

Author keywords

CASSCF; DFT; Double core hole electron spectroscopy; K shell and L shell; Silicon compounds

Indexed keywords

EID: 79958773379     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2011.04.015     Document Type: Article

References (49)

1. K. Siegbahn, C. Nordling, G. Johansson, 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 Publishing Company, 1969.
2. J. Stöhr, NEXAFS Spectroscopy, Springer-Verlag, Berlin, 1992.
3. L.S. Cederbaum, F. Tarantelli, A. Sgamellotti, J. Schirmer, J. Chem. Phys. 85 (1986) 6513.
4. L.S. Cederbaum, Phys. Rev. A 35 (1987) 622.
5. L.S. Cederbaum, F. Tarantelli, A. Sgamellotti, J. Schirmer, J. Chem. Phys. 86 (1987) 2168.
6. H. Ågren, H.J.A. Jensen, Chem. Phys. 172 (1993) 45.
7. S. Bodeur, P. Millié, E. Lizon, I. Nenner, A. Filipponi, F. Boscherini, S. Mobilio, Phys. Rev. A 39 (1989) 5075.
8. R. Santra, N.V. Kryzhevoi, L.S. Cederbaum, Phys. Rev. Lett. 103 (2009) 013002.
9. J. Feldhaus, J. Arthur, J.B. Hastings, J. Phys. B At. Mol. Opt. Phys. 38 (2005) S799.
10. M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N.V. Kryzhevoi, L.S. Cederbaum, J. Chem. Phys. 132 (2010) 184302.
11. M. Tashiro, M. Ehara, K. Ueda, Chem. Phys. Lett. 496 (2010) 217.
12. P. Emma, R. Akre, J. Arthur, R. Bionta, C. Bostedt, J. Bozek, A. Brachmann, P. Bucksbaum, R. Coffee, F.J. Decker, Y. Ding, D. Dowell, S. Edstrom, A. Fisher, J. Frisch, S. Gilevich, J. Hastings, G. Hays, P. Hering, Z. Huang, R. Iverson, H. Loos, M. Messerschmidt, A. Miahnahri, S. Moeller, H.D. Nuhn, G. Pile, D. Ratner, J. Rzepiela, D. Schultz, T. Smith, P. Stefan, H. Tompkins, J. Turner, J. Welch, W. White, J. Wu, G. Yocky, J. Galayda, Nat. Photon 4 (2010) 641.
13. M. Hoener, L. Fang, O. Kornilov, O. Gessner, S.T. Pratt, M. Gühr, E.P. Kanter, C. Blaga, C. Bostedt, J.D. Bozek, P.H. Bucksbaum, C. Buth, M. Chen, R. Coffee, J. Cryan, L. DiMauro, M. Glownia, E. Hosler, E. Kukk, S.R. Leone, B. McFarland, M. Messerschmidt, B. Murphy, V. Petrovic, D. Rolles, N. Berrah, Phys. Rev. Lett. 104 (2010) 253002.
14. J.P. Cryan, J.M. Glownia, J. Andreasson, A. Belkacem, N. Berrah, C.I. Blaga, C. Bostedt, J. Bozek, C. Buth, L.F. DiMauro, L. Fang, O. Gessner, M. Guehr, J. Hajdu, M.P. Hertlein, M. Hoener, O. Kornilov, J.P. Marangos, A.M. March, B.K. McFarland, H. Merdji, V.S. Petrović, C. Raman, D. Ray, D. Reis, F. Tarantelli, M. Trigo, J.L. White, W. White, L. Young, P.H. Bucksbaum, R.N. Coffee, Phys. Rev. Lett. 105 (2010) 083004.
15. L. Fang, M. Hoener, O. Gessner, F. Tarantelli, S.T. Pratt, O. Kornilov, C. Buth, M. Gühr, E.P. Kanter, C. Bostedt, J.D. Bozek, P.H. Bucksbaum, M. Chen, R. Coffee, J. Cryan, M. Glownia, E. Kukk, S.R. Leone, N. Berrah, Phys. Rev. Lett. 105 (2010) 083005.
16. J.H.D. Eland, M. Tashiro, P. Linusson, M. Ehara, K. Ueda, R. Feifel, Phys. Rev. Lett. 105 (2010) 213005.
17. P. Lablanquie, F. Penent, J. Palaudoux, L. Andric, P. Selles, S. Carniato, K. Buccaronar, M. Zcaronitnik, M. Huttula, J.H.D. Eland, E. Shigemasa, K. Soejima, Y. Hikosaka, I.H. Suzuki, M. Nakano, K. Ito, Phys. Rev. Lett. 106 (2011) 063003.
18. P. Linusson, O. Takahashi, K. Ueda, J.H.D. Eland, R. Feifel, Phys. Rev. A 83 (2011) 022506.
19. D.P. Chong, J. Chem. Phys. 103 (1995) 1842.
20. T. Otsuka, D.P. Chong, J. Maki, H. Kawabe, K. Endo, Chem. Phys. Lett. 352 (2002) 511.
21. E.M.L. Ohrendorf, L.S. Cederbaum, F. Tarantelli, Phys. Rev. A 44 (1991) 205.
22. P. Kelfve, B. Blomster, H. Siegbahn, K. Siegbahn, E. Sanhueza, O. Goscinski, Phys. Scr. 21 (1980) 75.
23. J. Vayrynen, R.N. Sodhi, R.G. Cavell, J. Chem. Phys. 79 (1983) 5329.
24. T. Kantia, L. Partanen, S. Aksela, H. Aksela, J. Electron. Spectrosc. Relat. Phenom. 180 (2010) 58.
25. T. Kantia, S. Aksela, P. Turunen, L. Partanen, H. Aksela, J. Phys. B At. Mol. Opt. Phys. 43 (2010) 205002.
26. I.H. Suzuki, Y. Kono, A. Ikeda, T. Ouchi, K. Ueda, O. Takahashi, I. Higuchi, Y. Tamenori, S. Nagaoka, Phys. Rev. A 82 (2010) 045401.
27. I.H. Suzuki, Y. Kono, A. Ikeda, T. Ouchi, K. Ueda, O. Takahashi, I. Higuchi, Y. Tamenori, S. Nagaoka, J. Chem. Phys. 134 (2011) 084312.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
29. H.-J. Werner, P.J. Knowles, J. Chem. Phys. 82 (1985) 5053.
30. J.T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
31. D.E. Woon, J.T.H. Dunning, J. Chem. Phys. 98 (1993) 1358.
32. K.A. Peterson, J.T.H. Dunning, J. Chem. Phys. 117 (2002) 10548.
33. H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hrenar, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, A. Wolf, MOLPRO, Version 2008.1, A Package of ab initio Programs, 2008.
34. O. Takahashi, L.G.M. Pettersson, J. Chem. Phys. 121 (2004) 10339.
35. W. Kutzelnigg, U. Fleischer, M. Schindler, NMR-Basic Principles and Progress, Springer-Verlag, Heidelberg, 1990.
36. J.P. Perdew, W. Yue, Phys. Rev. B 33 (1986) 8800.
37. J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
38. K. Hermann, L.G.M. Pettersson, M.E. Casida, C. Daul, A. Goursot, A. Koester, E. Proynov, A. St-Amant, D.R. Salahub, V. Carravetta, H. Duarte, C. Friedrich, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, M. Leetmaa, M. Nyberg, S. Patchkovskii, L. Pedocchi, F. Sim, L. Triguero, A. Vela, StoBe-deMon Version 2.2, 2006.
39. S. Bodeur, P. Millié, I. Nenner, Phys. Rev. A 41 (1990) 252.
40. M. Ehara, K. Kuramoto, H. Nakatsuji, Chem. Phys. 356 (2009) 195.
41. G. Cooper, T. Ibuki, C.E. Brion, Chem. Phys. 140 (1990) 147.
42. L. Cooper, L.G. Shpinkova, D.M.P. Holland, D.A. Shaw, Chem. Phys. 270 (2001) 363.
43. S.G. Urquhart, J.Z. Xiong, A.T. Wen, T.K. Sham, K.M. Baines, G.G.B. de Souza, A.P. Hitchcock, Chem. Phys. 189 (1994) 757.
44. W. Hayes, F.C. Brown, A.B. Kunz, Phys. Rev. Lett. 27 (1971) 774.
45. E. Shigemasa, K. Ueda, Y. Sato, A. Yagishita, H. Maezawa, T. Sasaki, M. Ukai, T. Hayaishi, Phys. Scr. 41 (1990) 67.
46. Y. Sato, K. Ueda, A. Yagishita, T. Sasaki, T. Nagata, T. Hayaishi, M. Yoshino, T. Koizumi, A.A. MacDowell, Phys. Scr. 41 (1990) 55.
47. A. Nakata, Y. Imamura, H. Nakai, J. Chem. Theory Comput. 3 (2007) 1295.
48. J.F. Janak, Phys. Rev. B 18 (1978) 7165.
49. T. Tsuneda, J.-W. Song, S. Suzuki, K. Hirao, J. Chem. Phys. 133 (2010) 174101.