Electron propagator and coupled-cluster calculations on the photoelectron spectra of thiouracil and dithiouracil anions

Journal of Chemical Physics

Volumn 134, Issue 7, 2011, Pages

  Dolgounitcheva, O ^a   Zakrzewski, V G ^a   Ortiz, J V ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2-THIOURACIL; AB INITIO; CANONICAL FORM; COUPLED-CLUSTER CALCULATIONS; ELECTRON PROPAGATORS; MANY-BODY; PHOTOELECTRON SPECTRUM; VERTICAL ELECTRON DETACHMENT ENERGIES;

ELECTRONS; PHOTOELECTRON SPECTROSCOPY;

NEGATIVE IONS;

2,4-DITHIOURACIL; 4 THIOURACIL; 4-THIOURACIL; DITHIOURACIL; DRUG DERIVATIVE; THIOURACIL;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; ISOMERISM; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

ELECTRONS; ISOMERISM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY; THIOURACIL;

EID: 79951933199     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3555179     Document Type: Article

References (27)

1. B. Boudaiffa, P. Cloutier, D. Hunting, M. A. Huels, and L. Sanche, Science 287, 1658 (2000). 10.1126/science.287.5458.1658 (Pubitemid 30127768)
2. F. Martin, P. D. Burrow, Z. Cai, P. Cloutier, D. Hunting, and L. Sanche, Phys. Rev. Lett. 93, 068101 (2004). 10.1103/PhysRevLett.93.068101
3. L. Sanche, Mass Spectrom. Rev. 21, 349 (2002). 10.1002/mas.10034
4. J. Simons, Adv. Quantum Chem. 52, 171 (2010). 10.1016/S0065-3276(06) 52008-8
5. N. A. Oyler and L. Adamowicz, J. Phys. Chem. 97, 11122 (1993). 10.1021/j100144a037
6. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Chem. Phys. Lett. 307, 220 (1999). 10.1016/S0009-2614(99)00492-3
7. J. H. Hendricks, S. A. Lyapustina, H. L. de Clercq, J. T. Snodgrass, and K. H. Bowen, J. Chem. Phys. 104, 7788 (1996). 10.1063/1.471482
8. C. Desfrancois, H. Abdoul-Carime, and J. P. Schermann, Int. J. Mod. Phys. B 10, 1339 (1996). 10.1142/S0217979296000520
9. R. A. Bachorz, W. Klopper, and M. Gutowski, J. Chem. Phys. 126, 085101 (2007). 10.1063/1.2436890 (Pubitemid 46355632)
10. R. A. Bachorz, W. Klopper, M. Gutowski, X. Li, and K. H. Bowen, J. Chem. Phys. 129, 054309 (2008). 10.1063/1.2965128
11. X. Li, K. H. Bowen, M. Haranczyk, R. A. Bachorz, K. Mazurkiewicz, J. Rak, and M. Gutowski, J. Chem. Phys. 127, 174309 (2007). 10.1063/1.2795719 (Pubitemid 350075527)
12. X. Li, J. Chen, and K. H. Bowen, Photoelectron Spectroscopic Study of the Negative Ions of 4-Thiouracil and 2,4-Dithiouracil. J. Chem. Phys. 134, 074304 (2011). 10.1063/1.3555177
13. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh, PA, 2003.
14. H. B. Schlegel, J. Chem. Phys. 84, 4530 (1984). 10.1063/1.450026
15. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
16. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
17. J. Linderberg and Y. hrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley-Interscience, Hoboken, New Jersey, 2004).
18. V. G. Zakrzewski, O. Dolgounitcheva, A. V. Zakjevskii, and J. V. Ortiz, Annu. Rep. Comp. Chem. 6, 79 (2010). 10.1016/S1574-1400(10)06006-8
19. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984). 10.1016/0167-7977(84)90002-9
20. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 1997), Vol. 2, pp. 1-61.
21. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996). 10.1063/1.471468
22. A. M. Ferreira, G. Seabra, O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Quantum-Mechanical Prediction of Thermochemical Data, Understanding Chemical Reactivity Vol. 22, edited by, J. Cioslowski, (Kluwer, Dordrecht, 2001), pp. 131-160.
23. J. V. Ortiz, Int. J. Quantum Chem. 105, 803 (2005). 10.1002/qua.20664 (Pubitemid 43082116)
24. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); 10.1063/1.438955
25. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980); 10.1063/1.438980
26. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. von R. Schleyer, J. Comput. Chem. 4, 294 (1983); 10.1002/jcc.540040303
27. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984). 10.1063/1.447079