Effects of vibrational motion on core-level spectra of prototype organic molecules

Chemical Physics Letters

Volumn 467, Issue 1-3, 2008, Pages 195-199

  Uejio, Janel S ^a,b   Schwartz, Craig P ^a,b   Saykally, Richard J ^a,b   Prendergast, David ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; DYNAMICS; IONIZATION OF GASES; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; MOLECULES; QUANTUM CHEMISTRY; VIBRATIONS (MECHANICAL);

CHEMICAL BONDINGS; COMPLEX MOLECULES; COMPUTATIONAL APPROACHES; ELECTRONIC TRANSITIONS; GAS PHASE; ORGANIC MOLECULES; SPECTRAL FEATURES; SPECTRAL LINE SHAPES; STRUCTURAL MOTIFS; VIBRATIONAL MOTIONS;

IONIZATION POTENTIAL;

EID: 57049152283     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.088     Document Type: Article

References (39)

1. Stöhr J. In: Ertl D.M.G., and Gomer R. (Eds). NEXAFS Spectroscopy (1996), Springer
2. Stewart-Ornstein J., et al. J. Phys. Chem. B 111 (2007) 7691
3. Prendergast D., and Galli G. Phys. Rev. Lett. 96 (2006) 215502
4. Triguero L., Pettersson L.G.M., and Ågren H. Phys. Rev. B 58 (1998) 8097
5. Taillefumier M., Cabaret D., Flank A.-M., and Mauri F. Phys. Rev. B 66 (2002) 195107
6. Cavalleri M., Ogasawara H., Pettersson L.G.M., and Nilsson A. Chem. Phys. Lett. 364 (2002) 363
7. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
8. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
9. Kolczewski C., et al. J. Chem. Phys. 115 (2001) 6426
10. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
11. Slater J.C. Adv. Quant. Chem. 6 (1972) 1
12. Ostrom H., Ogasawara H., Naslund L.-A., Andersson K., Pettersson L.G.M., and Nilsson A. J. Chem. Phys. 127 (2007) 144702
13. Tokushima T., et al. Chem. Phys. Lett. 460 (2008) 387
14. Ågren H., Carravetta V., Vahtras O., and Pettersson L.G.M. Chem. Phys. Lett. 222 (1994) 75
15. Ankudinov A.L., and Rehr J.J. Phys. Rev. B 62 (2000) 2437
16. Ankudinov A.L., Ravel B., Rehr J.J., and Conradson S.D. Phys. Rev. B 58 (1998) 7565
17. Shirley E.L. Phys. Rev. Lett. 80 (1998) 794
18. Langhoff P.W. In: Rescigno T., McKoy V., and Schneider B. (Eds). Electron-Molecule and Photon-Molecule Collisions (1979), Plenum, New York
19. Prendergast D., Grossman J.C., and Galli G. J. Chem. Phys. 123 (2005) 014501
20. Shirley E.L. Phys. Rev. B 54 (1996) 16464
21. S. Baroni, A.D. Corso, S. de Gironcoli, P. Giannozzi, URL .
22. Minkov I., et al. J. Chem. Phys. 121 (2004) 5733
23. Minkov I., Gel'mukhanov F., Friedlein R., Suess C., Salaneck W.R., and Ågren H. J. Phys. Chem. A 109 (2005) 1330
24. Herzberg G., and Teller E. Z. Physikal. Chem. B21 (1933) 410
25. Case D.A., et al. J. Comput. Chem. 26 (2005) 1668
26. Wang J.M., Wang W., Kollman P.A., and Case D.A. J. Mol. Graph. Model. 25 (2006) 247
27. Felicíssimo V.C., Minkov I., Guimarães F.F., Gel'mukhanov F., Cesar A., and Ågren H. Chem. Phys. 312 (2005) 311
28. Abu-samha M., et al. Phys. Chem. Chem. Phys. 8 (2006) 2473
29. Lin J.F., et al. Phys. Rev. B 75 (2007) 012201
30. K. Hermann, Stobe-demon version 3.0, 2007.
31. Kutzelnigg W., Fleischer U., and Schindler M. In: Diehl P. (Ed). NMR-Basic Principles and Progress vol. 23 (1991), Springer Verlag, Berlin 165
32. Wilson K.R., Rude B.S., Catalano T., Schaller R.D., Tobin J.G., Co D.T., and Saykally R.J. J. Phys. Chem. B 105 (2001) 3346
33. Newbury D.C., Ishii I., and Hitchcock A.P. Can. J. Chem. 64 (1986) 1145
34. Duflot D., Hannay C., Flament J.P., and Hubin-Franskin M.J. J. Chem. Phys. 109 (1998) 5308
35. Vall-llosera G., et al. J. Chem. Phys. 128 (2008) 044316
36. Apen E., Hitchcock A.P., and Gland J.L. J. Phys. Chem. 97 (1993) 6859
37. Plekan O., Feyer V., Richter R., Coreno M., de Simone M., Prince K.C., and Carravetta V. J. Electron Spectrosc. Relat. Phenom. 155 (2007) 47
38. Gordon M.L., Cooper G., Morin C., Araki T., Turci C.C., Kaznatcheev K., and Hitchcock A.P. J. Phys. Chem. A 107 (2003) 6144
39. Godfrey P.D., and Brown R.D. J. Am. Chem. Soc. 117 (1995) 2019