C 1s and N 1s core excitation of aniline: Experiment by electron impact and ab initio calculations

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 75, Issue 5, 2007, Pages

  Duflot, D ^a   Flament, J P ^a   Giuliani, A ^b,c   Heinesch, J ^d   Grogna, M ^d   Hubin Franskin, M J ^d  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^b SYNCHROTRON SOLEIL   (France)

^c CEMAGREF   (France)

^d UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; ELECTRIC DIPOLE MOMENTS; ELECTRON ENERGY LEVELS; ELECTRON ENERGY LOSS SPECTROSCOPY; IMPACT IONIZATION; MOLECULAR ORBITALS;

AB INITIO CALCULATIONS; EXCITATION SPECTRA; RYDBERG VALENCE TRANSITIONS;

ANILINE;

EID: 34347342781     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.75.052719     Document Type: Article

References (48)

1. M. Magnuson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479238 111, 4756 (1999).
2. N. E. Agbor, Sens. Actuators B SABCEB 0925-4005 10.1016/S0925-4005(97) 80286-9 41, 137 (1997).
3. J. L. Solomon, R. J. Madix, and J. Stohr, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(91)90008-G 255, 12 (1991).
4. J. Stöhr, NEXAFS Spectroscopy (Springer-Verlag, Berlin, 1992).
5. Y. Luo, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.3730 52, 3730 (1995).
6. C. C. Turci, S. G. Urquhart, and A. P. Hitchcock, Can. J. Chem. CJCHAG 0008-4042 74, 851 (1996).
7. O. Plashkevych, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(97)00177- 8 222, 125 (1997).
8. V. Carravetta, O. Plashkevych, and H. Agren, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00322-0 263, 231 (2001).
9. C. Hannay, Meas. Sci. Technol. MSTCEP 0957-0233 10.1088/0957-0233/6/8/008 6, 1140 (1995).
10. M.-J. Hubin-Franskin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473200 106, 35 (1997).
11. M.-J. Hubin-Franskin and J. Heinesch, Nucl. Instrum. Methods Phys. Res. A NIMAER 0168-9002 10.1016/S0168-9002(01)01920-9 477, 546 (2002).
12. R. N. S. Sodhi and C. E. Brion, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/0368-2048(84)80050-X 34, 363 (1984).
13. D. Duflot, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1527924 118, 1137 (2003).
14. S. Bodeur, P. Millié, and I. Nenner, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.41.252 41, 252 (1990).
15. M. W. Schmidt, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
16. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1679199 58, 5745 (1973).
17. R. Cimiraglia, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.449362 83, 1746 (1985).
18. C. Angeli, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050278 98, 57 (1997).
19. T. H. Dunning, Jr., J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1676139 55, 716 (1971).
20. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer III, (Plenum Press, New York, 1977), Vol. 3, p. 1.
21. D. G. Lister and J. K. Tyler, Chem. Commun. (London) CCOMA8 0009-241X 6, 152 (1966).
22. D. G. Lister, J. Mol. Struct. JMOSB4 0022-2860 10.1016/0022-2860(74) 85039-8 23, 253 (1974).
23. N. W. Larsen, E. L. Hansen, and F. M. Nicolaisen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(76)80629-X 43, 584 (1976).
24. M. Quack and M. Stockburger, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(72)90164-6 43, 87 (1972).
25. J. Pyka and M. Kreglewski, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(85)90307-8 109, 207 (1985).
26. O. Bludský, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472904 105, 11042 (1996).
27. M. Alcolea Palafox, J. L. Nunez, and M. Gil, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(02)00319-6 593, 101 (2002).
28. Y. Honda, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1487827 117, 2045 (2002).
29. P. M. Wojciechowski, W. Zierkiewicz, and D. Michalska, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1574788 118, 10900 (2003).
30. See EPAPS Document No. E-PLRAAN-75-069704 for detailed structural and energy information on the ground, core ion, and core excited states of aniline. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html
31. T. Ohta, T. Fujikawa, and H. Kuroda, Bull. Chem. Soc. Jpn. BCSJA8 0009-2673 48, 2017 (1975).
32. T. D. Crawford, H. F. Schaefer III, and T. J. Lee, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471951 105, 1060 (1996).
33. P. J. Knowles, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(91) 85118-G 186, 130 (1991).
34. W. J. Lauderdale Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(91) 90478-R 187, 21 (1991).
35. T. J. Lee J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466883 100, 7400 (1994).
36. T. J. Lee and D. Jayatilaka, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)85024-I 201, 1 (1993).
37. E. Shigemasa, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.66.022508 66, 022508 (2002).
38. P.-O. Löwdin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.97.1474 97, 1474 (1955).
39. M. N. Piancastelli, J. Electron Spectrosc. Relat. Phenom. JESRAW 0368-2048 10.1016/S0368-2048(99)00046-8 100, 167 (1999).
40. D. Duflot, Eur. Phys. J. D EPJDF6 1434-6060 35, 239 (2005).
41. S. Shirai, S. Yamamoto, and S.-a. Hyodo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1799911 121, 7586 (2004).
42. A. B. Trofimov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1311296 113, 6716 (2000).
43. D. Duflot, S. Zeggari, and J.-P. Flament, Chem. Phys. CMPHC2 0301-0104 327, 518 (2006).
44. P. Norman and H. Agren, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/S0166-1280(96)04991-3 401, 107 (1997).
45. W. L. Jolly and D. N. Hendrickson, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00710a012 92, 1863 (1970).
46. Y. Ma, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63.2044 63, 2044 (1989).
47. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s002140050241 97, 88 (1997).
48. D. Duflot (unpublished).