Electron binding energies of organic azides: Green's function and density functional theory versus Hartree-Fock calculations

Chemical Physics Letters

Volumn 448, Issue 4-6, 2007, Pages 280-286

  Mateus, Margarida P S ^a   Cabral, Benedito J C ^a,b  

^a UNIVERSITY OF LISBON   (Portugal)

^b UNIVERSITY OF LISBON   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; GREEN'S FUNCTION; IONIZATION POTENTIAL; MATHEMATICAL MODELS;

ELECTRON BINDING ENERGIES; HARTREE-FOCK CALCULATIONS; HYDRAZOIC ACID; ORGANIC AZIDES;

ORGANIC COMPOUNDS;

EID: 35648978919     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.10.006     Document Type: Article

References (35)

1. Bräse S., Gil C., Knepper K., and Zimmermann V. Angew. Chem. Int. Ed. 44 (2005) 5188
2. Jönsson B.M., Häkansson K., and Liljas A. FEBS Lett. 322 (1993) 186
3. Tokumoto M., Tanaka Y., Kinoshita N., Ishibashi S., and Ihara H. J. Chem. Phys. Sol. 54 (1994) 1667
4. Patai S. The Chemistry of the Azido Group (1971), Interscience Publishers, New York
5. Nguyen M.T., Sengupta D., and Ha T.-K. J. Phys. Chem. 100 (1996) 6499
6. L'vov B.V. Thermochim. Acta 291 (1997) 179
7. Dyke J.M., et al. J. Am. Chem. Soc. 119 (1997) 6883
8. Cordeiro M.N.D.S., Dias A.A., Costa M.L., and Gomes J.A.N.F. J. Phys. Chem. A 105 (2001) 3140
9. Hooper N., et al. J. Phys. Chem. A 106 (2002) 9968
10. Jing W., Zheng S., Xinjiang Z., Xiaojun Y., Maofa G., and Dianxun W. Angew. Chem. Int. Ed. 40 (2001) 3055
11. Franklin J.L., Dibeler V.H., Reese R.M., and Krauss M. J. Am. Chem. Soc. 80 (1958) 298
12. Lee T.H., Colton R.J., White M.G., and Rabalais J.W. J. Am. Chem. Soc. 97 (1975) 4845
13. Costa M.L.S.L., and Almoster Ferreira M.A. J. Mol. Struct. 175 (1988) 417
14. Costa M.L., Cabral B.J.C., and Ferreira M.A.A. J. Mol. Struct. 220 (1990) 315
15. Costa M.L., Cabral B.J.C., and Ferreira M.A.A. J. Mol. Struct. 249 (1991) 181
16. Cabral B.J.C., Costa M.L., and Ferreira M.A.A. J. Mol. Struct. (Theochem) 339 (1995) 143
17. Santos J.P., Costa M.L., Olariu R.I., and Parente F. Eur. Phys. J. D 39 (2006) 379
18. Linderberg J., and Öhrn Y. Propagators in Quantum Chemistry (1973), Academic, New York
19. Cederbaum L.S., and Domcke W. Adv. Chem. Phys. 26 (1977) 206
20. Ortiz J.V. J. Chem. Phys. 104 (1996) 7599
21. Zakrzewski V.G., Ortiz J.V., Nichols J.A., Heryadi D., Yeager D.L., and Golab J.T. Int. J. Quantum Chem. 60 (1996) 29
22. Müller I.B., and Cederbaum L.S. J. Phys. Chem. A 109 (2005) 10424
23. do Couto P.C., Cabral B.J.C., and Canuto S. Chem. Phys. Lett. 429 (2006) 129
24. Chong D.P., Gritsenko O.V., and Baerends E.J. J. Chem. Phys. 116 (2002) 1760
25. Hamel S., Duffy P., Casida M.E., and Salahub D.R. J. Electron Spectrosc. Relat. Phenom. 123 (2002) 345
26. Agapito F., Cabral B.J.C., and Simões J.A.M. J. Mol. Struct. (Theochem) 811 (2007) 361
27. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
28. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 98 (1993) 1358
29. Frisch M.J., et al. Gaussian 03, Rev. C.02 (2003), Gaussian Inc., Pittsburgh, PA
30. Adamo C., and Barone V. J. Comput. Chem. 19 (1998) 419
31. Adamo C., and Barone V. J. Chem. Phys. 108 (1998) 664
32. T.S. Almeida, K. Coutinho, B.J.C. Cabral, S. Canuto, J. Chem. Phys., in press.
33. Purvis III G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
34. Krishnan R., Frisch M.J., and Pople J.A. J. Chem. Phys. 72 (1980) 4244
35. Truhlar D.G. Chem. Phys. Lett. 294 (1998) 45