Extracting chemical information of free molecules from K-shell double core-hole spectroscopy

Journal of Electron Spectroscopy and Related Phenomena

Volumn 185, Issue 8-9, 2012, Pages 301-311

  Ueda, Kiyoshi ^a   Takahashi, Osamu ^b  

^a TOHOKU UNIVERSITY   (Japan)

^b HIROSHIMA UNIVERSITY   (Japan)

Author keywords

Chemical shift; DFT; Double core hole spectroscopy; K shell

Indexed keywords

BOND ORDERS; CARBON ATOMS; CHEMICAL INFORMATION; CORE HOLE; CORE-HOLE SPECTROSCOPY; DENSITY FUNCTIONAL THEORY METHODS; DFT; DOUBLE CORE; DOUBLE-IONIZATION POTENTIALS; FLUORINE ATOMS; FREE MOLECULES; HYDROGEN ATOMS; K-SHELLS; RELAXATION ENERGIES;

ATOMS; CARRIER CONCENTRATION; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; FLUORINE; IONIZATION POTENTIAL; MOLECULES; RELAXATION PROCESSES;

SHELLS (STRUCTURES);

EID: 84865009538     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2012.04.003     Document Type: Article

References (54)

1. K. Siegbahn, C. Nordling, A. Fahlman, R. Nordberg, K. Hamrin, J. Hedman, G. Johansson, T. Bergmark, S. Karlsonn, I. Lindgren, and B. Lindberg ESCA-Atomic, Molecular and Solid State Structure Studied by Means of Electron Spectroscopy 1966 North-Holland Publishing Company
2. J. Stöhr NEXAFS Spectroscopy 1992 Springer-Verlag Berlin
3. L. Heiden, and G. Johansson J. Phys. B 2 1969 1336
4. D.A. Shirley Chem. Phys. Lett. 17 1972 312
5. D.A. Shirley Phys. Rev. A 9 1974 1549
6. F.P. Larkins J. Phys. B 7 1976 47
7. A.R. Williams, and N.D. Lang Phys. Rev. Lett. 40 1978 954
8. N.D. Lang, and A.R. Williams Phys. Rev. B 20 1979 1369
9. C.D. Wagner Anal. Chem. 44 1972 967
10. C.D. Wagner Anal. Chem. 47 1975 1201
11. C.D. Wagner J. Electron Spectrosc. Relat. Phenom. 10 1977 305
12. S.W. Gaarenstroom, and N. Winograd J. Chem. Phys. 67 1977 3500
13. T.D. Thomas J. Electron Spectrosc. Relat. Phenom. 20 1980 117
14. R.N.S. Sodhi, and R.G. Cavell J. Electron Spectrosc. Relat. Phenom. 32 1983 283
15. R.N.S. Sodhi, and R.G. Cavell J. Electron Spectrosc. Relat. Phenom. 41 1986 1
16. R.G. Cavell, and R.N.S. Sodhi J. Electron Spectrosc. Relat. Phenom. 41 1986 25
17. C.D. Wagner, and A. Joshi J. Electron Spectrosc. Relat. Phenom. 47 1988 283
18. As a recent review article, see, and G. Moretti J. Electron Spectrosc. Relat. Phenom. 95 1998 95
19. L.S. Cederbaum, F. Tarantelli, A. Sgamellotti, and J. Schirmer J. Chem. Phys. 85 1986 6513
20. L.S. Cederbaum, F. Tarantelli, A. Sgamellotti, and J. Schirmer J. Chem. Phys. 86 1987 2168
21. L.S. Cederbaum Phys. Rev. A 35 1987 622
22. H. Ågren, and H.J.A. Jensen Chem. Phys. 172 1993 45
23. S. Bodeur, P. Millié, E. Lizon, I. Nenner, A. Filipponi, F. Boscherini, and S. Mobilio Phys. Rev. A 39 1989 5075
24. J. Feldhaus, J. Arthur, and J.B. Hastings J. Phys. B: At. Mol. Opt. Phys. 38 2005 S799
25. 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, and J. Galayda Nat. Photon. 4 2010 641
26. R. Santra, N.V. Kryzhevoi, and L.S. Cederbaum Phys. Rev. Lett. 103 2009 013002
27. 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, and R.N. Coffee Phys. Rev. Lett. 105 2010 083004
28. 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, and N. Berrah Phys. Rev. Lett. 105 2010 083005
29. N. Berrah, L. Fang, B. Murphy, T. Osipov, K. Ueda, E. Kukk, R. Feifel, P. van der Meulen, P. Salen, H.T. Schmidt, R.D. Thomas, M. Larsson, R. Richter, K.C. Prince, J.D. Bozek, C. Bostedt, S.-i. Wada, M.N. Piancastelli, M. Tashiro, and M. Ehara Proc. Natl. Acad. Sci. U.S.A. 108 2011 16912
30. P. Salén, P. van der Meulen, H.T. Schmidt, R.D. Thomas, M. Larsson, R. Feifel, M.N. Piancastelli, L. Fang, B. Murphy, T. Osipov, N. Berrah, E. Kukk, K. Ueda, J.D. Bozek, C. Bostedt, S. Wada, R. Richter, V. Feyer, and K.C. Prince Phys. Rev. Lett. 108 2012 153003
31. J.H.D. Eland, M. Tashiro, P. Linusson, M. Ehara, K. Ueda, and R. Feifel Phys. Rev. Lett. 105 2010 213005
32. P. Lablanquie, F. Penent, J. Palaudoux, L. Andric, P. Selles, S. Carniato, K. Bučar, M. Žitnik, M. Huttula, J.H.D. Eland, E. Shigemasa, K. Soejima, Y. Hikosaka, I.H. Suzuki, M. Nakano, and K. Ito Phys. Rev. Lett. 106 2011 063003
33. P. Lablanquie, T.P. Grozdanov, M. Žitnik, S. Carniato, P. Selles, L. Andric, J. Palaudoux, F. Penent, H. Iwayama, E. Shigemasa, Y. Hikosaka, K. Soejima, M. Nakano, I.H. Suzuki, and K. Ito Phys. Rev. Lett. 107 2011 193004
34. M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N.V. Kryzhevoi, and L.S. Cederbaum J. Chem. Phys. 132 2010 184302
35. M. Tashiro, M. Ehara, and K. Ueda Chem. Phys. Lett. 496 2010 217
36. N.V. Kryzhevoi, R. Santra, and L.S. Cederbaum J. Chem. Phys. 135 2011 084302
37. M. Tashiro, K. Ueda, and M. Ehara Chem. Phys. Lett. 521 2012 45 51
38. M. Tashiro, K. Ueda, and M. Ehara J. Chem. Phys. 135 2011 154307
39. O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, and K. Ueda J. Phys. Chem. A 115 2011 12070
40. O. Takahashi, and L.G.M. Pettersson J. Chem. Phys. 121 2004 10339
41. D.P. Chong J. Chem. Phys. 103 1995 1842
42. T. Otsuka, D.P. Chong, J. Maki, H. Kawabe, and K. Endo Chem. Phys. Lett. 352 2002 511
43. T.D. Thomas J. Phys. Chem. A. 116 2012 3856
44. E.M.L. Ohrendorf, L.S. Cederbaum, and F. Tarantelli Phys. Rev. A 44 1991 205
45. O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, and K. Ueda Chem. Phys. 384 2011 28
46. O. Takahashi, K. Yamasaki, S.-i. Nagaoka, and K. Ueda Chem. Phys. Lett. 518 2011 44
47. P. Linusson, O. Takahashi, K. Ueda, J.H.D. Eland, and R. Feifel Phys. Rev. A 83 2011 022506
48. 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, and J.A. Pople Gaussian 03, Revision C.02 2004 Gaussian Inc. Wallingford, CT
49. W. Kutzelnigg, U. Fleischer, and M. Schindler NMR-Basic Principles and Progress 1990 Springer-Verlag Heidelberg
50. J.P. Perdew, and W. Yue Phys. Rev. B 33 1986 8800
51. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
52. 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, and A. Vela StoBe-deMon version 3.1 2011
53. W.L. Jolly, K.D. Bomben, and C.J. Eyermann At. Data Nucl. Data Tables 31 1984 433
54. M.S. Banna, D.C. Frost, C.A. McDowell, and B. Wallbank Can. J. Chem. 54 1976 3811