Temporary anion states of pyrimidine and halopyrimidines

Journal of Physical Chemistry A

Volumn 115, Issue 39, 2011, Pages 10775-10782

  Modelli, Alberto ^a   Bolognesi, Paola ^b   Avaldi, Lorenzo ^b  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ABSOLUTE CROSS SECTIONS; CHLORO DERIVATIVES; COLLISION CHAMBER; CROSS SECTION; DISSOCIATIVE ELECTRON ATTACHMENT; ELECTRON TRANSMISSION SPECTROSCOPY; EMPIRICAL EQUATIONS; ENERGY RANGES; HALO DERIVATIVES; IMPACT ELECTRON ENERGIES; INCIDENT ELECTRONS; ORBITAL ENERGY; ORBITALS; SPECTRAL FEATURE; THEORETICAL CALCULATIONS; VERTICAL ELECTRON AFFINITIES; VERTICAL ELECTRONS;

AROMATIC COMPOUNDS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ELECTRONS; NEGATIVE IONS;

PHOTODISSOCIATION;

ANION; PYRIMIDINE DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

ANIONS; PYRIMIDINES; QUANTUM THEORY;

EID: 80053390749     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206559d     Document Type: Article

References (57)

1. Bloomer, W. D.; Adelstein, S. J. Nature (London) 1977, 265, 620
2. O'Donoghue, J. A.; Wheldon, T. E. Phys. Med. Biol. 1996, 41, 1973
3. Watanabe, R.; Nikjoo, H. Int. J. Radiat. Biol. 2002, 78, 953
4. Hofer, K. G. Acta Oncol. 2000, 39, 651
5. Fayard, B.; Touati, A.; Abel, F.; Herve du Penhoat, M. A.; Despiney-Bailly, I.; Gobert, F.; Ricoul, M.; L'Hoir, A.; Politis, M. F.; Hill, M. A.; Stevens, D. L.; Sabatier, L.; Sage, E; Goodhead, D. T.; Chetioui, A Radiat. Res. 2002, 157, 128
6. Wang, F. J. Mol. Struct. (THEOCHEM) 2005, 728, 31
7. Fujii, K.; Akamatsu, K.; Yokoya, A. J. Phys. Chem. B 2004, 108, 8031
8. Sanche, L. Mass Spectrom. Rev. 2002, 21, 349
9. Plekan, O.; Feyer, V.; Richter, R.; Coreno, R.; de Simone, M.; Prince, K. C.; Trofimov, A. B.; Gromov, E. V.; Zaytseva, I. L.; Schirmer., J. Chem. Phys. 2008, 347, 360
10. Storchi, L.; Tarantelli, F.; Veronesi, S.; Bolognesi, P.; Fainelli, E.; Avaldi, L. J. Chem. Phys. 2008, 129, 154309
11. O'Keeffe, P.; Bolognesi, P.; Casavola, A. R.; Catone, D.; Zema, N.; Turchini, S.; Avaldi, L. Mol. Phys. 2009, 107, 2025
12. Bolognesi, P.; Mattioli, G.; O'Keeffe, P.; Feyer, V.; Plekan, O.; Ovcharenko, Y.; Prince, K. C.; Coreno, M.; Amore Bonapasta, A.; Avaldi, L. J. Phys. Chem A 2009, 113, 13593
13. Bolognesi, P.; O'Keeffe, P.; Feyer, V.; Plekan, O.; Prince, K.; Coreno, M.; Mattioli, G.; Amore Bonapasta, A.; Zhang, W.; Carravetta, V.; Ovcharenko, Y.; Avaldi, L. J. Phys.: Conf. Ser. 2010, 212, 012002
14. Bolognesi, P.; O'Keeffe, P.; Ovcharenko, Y.; Coreno, M.; Avaldi, L.; Feyer, V.; Plekan, O.; Prince, K. C.; Zhang, W.; Carravetta, V. J. Chem. Phys. 2010, 133, 034302
15. Schirmer, J.; Barth, A. Z. Phys. A 1984, 317, 267
16. Tarantelli, F. Chem. Phys. 2006, 329, 11
17. Sanche, L.; Schulz, G. J. Phys. Rev. A 1972, 5, 1672
18. Jordan, K. D.; Burrow, P. D. Acc. Chem. Res. 1978, 11, 341
19. Schulz, G. J. Rev. Mod. Phys. 1973, 45, 378, 423
20. Illenberger, E.; Momigny, J. Gaseous Molecular Ions. An Introduction to Elementary Processes Induced by Ionization; Springer-Verlag: New York, 1992.
21. Balog, R.; Langer, J.; Gohlke, S.; Stano, M.; Abdoul-Carime, H.; Illenberger, E. Int. J. Mass Spectrom. 2004, 233, 267
22. Dressler, R.; Allan, M.; Haselbach, E. Chimia 1985, 39, 385
23. Stricklett, K. L.; Chiu, S. C.; Burrow, P. D. Chem. Phys. Lett. 1986, 131, 279
24. Modelli, A.; Foffani, A.; Scagnolari, F.; Jones, D. Chem. Phys. Lett. 1989, 163, 269
25. Bulliard, C.; Allan, M.; Haselbach, E. J. Phys. Chem. 1994, 98, 11040
26. Modelli, A.; Venuti, M. J. Phys. Chem. A 2001, 105, 5836
27. Modelli, A.; Venuti, M.; Szepes, L. J. Am. Chem. Soc. 2002, 124, 8498
28. Modelli, A. Phys. Chem. Chem. Phys. 2003, 5, 2923
29. Modelli, A.; Jones, D. J. Phys. Chem. A 2004, 108, 417
30. Modelli, A. J.Phys. Chem. A 2005, 109, 6193
31. Modelli, A.; Jones, D.; Distefano, G. Chem. Phys. Lett. 1982, 86, 434
32. Johnston, A. R.; Burrow, P. D. J. Electron Spectrosc. Relat. Phenom. 1982, 25, 119
33. Modelli, A.; Foffani, A.; Scagnolari, F.; Jones, D. Chem. Phys. Lett. 1989, 163, 269
34. Modelli, A.; Guerra, M.; Jones, D.; Distefano, G.; Tronc, M. J. Chem. Phys. 1998, 108, 9004
35. Pearl, D. M.; Burrow, P. D. J. Chem. Phys. 1994, 101, 2940
36. Aflatooni, K.; Gallup, G. A.; Burrow, P. D. J. Chem. Phys. 2010, 132, 094306
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C; Jaramillo, J.; Gomperts, R. E.; Stratmann, O.; Yazyev, A. J.; Austin, R.; Cammi, C.; Pomelli, J. W.; Ochterski, R.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford CT, 2009.
38. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
39. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218
40. Modelli, A.; Burrow, P. D. J. Electron Spectrosc. Relat. Phenom. 1983, 32, 263
41. Nenner, I.; Schulz, G. J. J. Chem. Phys. 1975, 62, 1747
42. Lane, N. F. Rev. Mod. Phys. 1980, 52, 29
43. Guerra, M. Chem. Phys. Lett. 1990, 167, 315
44. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
45. Dunning, T. H., Jr.; Peterson, K. A.; Woon, D. E. Basis Sets: Correlation Consistent Sets in the Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: Chichester, U.K., 1998.
46. Heinrich, N.; Koch, W.; Frenking, G. Chem. Phys. Lett. 1986, 124, 20
47. Staley, S. S.; Strnad, J. T. J. Phys. Chem. 1994, 98, 161
48. Modelli, A.; Hajgató, B.; Nixon, J. F.; Nyulászi, L. J. Phys. Chem. A 2004, 108, 7440
49. Koopmans, T. Physica (Amsterdam) 1934, 1, 104
50. Chen, D. A.; Gallup, G. A. J. Chem. Phys. 1990, 93, 8893
51. Aflatooni, K.; Gallup, G. A.; Burrow, P. D. J. Phys. Chem. A 2000, 104, 7359
52. Pshenichnyuk, S. A.; Asfandiarov, N. L.; Burrow, P. D. Russ. Chem. Bull., Int. Ed. 2007, 56, 1268
53. Modelli, A.; Jones, D. J. Phys. Chem. A 2004, 108, 417
54. Martin, J. D. D.; Hepburn, J. W. J. Chem. Phys. 1998, 109, 8139
55. Blondel, C; Cacciani, P.; Delsart, C.; Trainham, R. Phys. Rev. A 1989, 40, 3698
56. Graupner, K.; Graham, L. M.; Field, T. A.; Mayhew, C. A.; Fabrikant, I. I.; Miller, T. M.; Braun, M.; Ruf, M.-W.; Hotop, H. Int. J. Mass Spectrom. 2008, 277, 113
57. Abdoul-Carime, H.; Huels, M. A.; Bruning, F.; Illenberger, E.; Sanche, L. J. Chem. Phys. 2000, 113, 2517