Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion

Journal of Chemical Physics

Volumn 126, Issue 8, 2007, Pages

  Bachorz, Rafał A ^d   Klopper, Wim ^a   Gutowski, MacIej ^b,c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

^c UNIVERSITY OF GDA SK   (Poland)

^d NONE

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; EXTRAPOLATION; HARMONIC ANALYSIS; ISOMERS; NEGATIVE IONS; PERTURBATION TECHNIQUES;

MLLER-PLESSET PERTURBATION THEORY; TAUTOMERS; URACIL ANIONS; VIBRATIONAL ENERGY CORRECTION;

ORGANIC COMPOUNDS;

ANION; URACIL;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ANIONS; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS; URACIL;

EID: 33847645312     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2436890     Document Type: Article

References (42)

1. L. Sanche, Mass Spectrom. Rev. 21, 349 (2002).
2. B. Boudaffa, P. Cloutier, D. Hunting, M. A. Huels, and L. Sanche, Science 287, 1658 (2000).
3. A. A. Voityuk, M. E. Michel-Beyerle, and N. Rösch, Chem. Phys. Lett. 342, 231 (2001).
4. M. D. Sevilla and D. Becker, Royal Society of Chemistry Special Review on Electron Spin Resonance (Royal Society of Chemistry, London, 1994), Vol. 14, Chap., and references therein.
5. C. von Sonntag, in Physical and Chemical Mechanism in Molecular Radiation Biology, edited by, W. E. Glass, and, M. N. Varma, (Plenum, New York, 1991), and references therein.
6. S. Steenken, Chem. Rev. (Washington, D.C.) 89, 503 (1989).
7. X. Li, Z. Cai, and M. D. Sevilla, J. Phys. Chem. A 106, 1596 (2002).
8. M. Harańczyk and M. Gutowski, J. Am. Chem. Soc. 127, 699 (2005).
9. R. A. Bachorz, J. Rak, and M. Gutowski, Phys. Chem. Chem. Phys. 7, 2116 (2005).
10. R. N. Compton, Y. Yoshioka, and K. D. Jordan, Theor. Chim. Acta 54, 259 (1980).
11. N. A. Oyler and L. Adamowicz, J. Phys. Chem. 97, 11122 (1993).
12. J. H. Hendricks, S. A. Lyapustina, H. L. de Clercq, J. T. Snodgrass, and K. H. Bowen, Jr., J. Chem. Phys. 104, 7788 (1996).
13. C. Desfraņois, H. Abdoul-Carime, and J. P. Schermann, J. Phys. Chem. 104, 7792 (1996).
14. K. Aflatooni, G. A. Gallup, and P. D. Burrow, J. Phys. Chem. A 102, 6205 (1998).
15. M. A. Huels, I. Hahndorf, E. Illenberger, and L. Sanche, J. Chem. Phys. 108, 1309 (1998).
16. J. Schiedt, R. Weinkauf, D. Neumark, and E. W. Schlag, Chem. Phys. 239, 511 (1998).
17. C. Desfraņois and J. P. Schermann, in Atomic and Molecular Beams: The State of the Art 2000, edited by, R. Campargue, (Springer, Berlin, 2001), pp. 815-825.
18. C. Desfraņois, V. Periquet, Y. Bouteiller, and J. P. Schermann, J. Phys. Chem. A 102, 1274 (1998).
19. T. Sommerfeld, J. Phys. Chem. A 108, 9150 (2004).
20. M. D. Sevilla, B. Besler, and A. O. Colson, J. Phys. Chem. 99, 1060 (1995).
21. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, Chem. Phys. Lett. 307, 220 (1999).
22. N. Russo, M. Toscano, and A. Grand, J. Comput. Chem. 21, 1243 (2000).
23. S. D. Wetmore, R. J. Boyd, and L. A. Eriksson, Chem. Phys. Lett. 322, 129 (2000).
24. S. S. Wesolowski, M. L. Leininger, P. N. Pentchev, and H. F. Schaefer, III, J. Am. Chem. Soc. 123, 4023 (2001).
25. N. J. Saettel and O. Wiest, J. Am. Chem. Soc. 123, 2693 (2001).
26. D. Svozil, T. Frigato, Z. Havlas, and P. Jungwirth, Phys. Chem. Chem. Phys. 7, 840 (2005).
27. K. Mazurkiewicz, R. A. Bachorz, M. Gutowski, and J. Rak, J. Phys. Chem. B 110, 24696 (2006).
28. C. Villani and W. Klopper, J. Phys. B 38, 2555 (2005).
29. F. R. Manby, J. Chem. Phys. 119, 4607 (2002).
30. TURBOMOLE V5.7, Universität Karlsruhe (TH), 2004 (see http://www.turbomole.com).
31. F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997).
32. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002).
33. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
34. R. A. Kendall, T. H. Dunning, Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
35. H.-J. Werner, P. J. Knowles, R. Lindh et al., MOLPRO, Version 2006.1, a package of ab initio programs (see http://www.molpro.net).
36. See EPAPS Document No. E-JCPSA6-126-311707 for total energies, geometrical parameters, and harmonic vibrational frequencies. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
37. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999).
38. NWCHEM V4.7, Pacific Northwest National Laboratory, 2005 (see http://www.emsl.pnl.gov/docs/nwchem/nwchem.html).
39. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
40. J. H. Hendricks, S. A. Lyapustina, H. L. de Clercq, and K. H. Bowen, Jr., J. Chem. Phys. 108, 8 (1998).
41. G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 14, 123 (2000).
42. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996).