Density functional study of carbonic acid clusters

Journal of Chemical Physics

Volumn 112, Issue 15, 2000, Pages 6571-6575

  Ballone, P ^a,b   Montanari, B ^a,c   Jones, R O ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

^b UNIVERSITY OF MESSINA   (Italy)

^c QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001491767     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481229     Document Type: Article

References (31)

1. See, for example, C. A. Wright and A. I. Boldyrev, J. Phys. Chem. 99, 12125 (1995), and references therein.
2. K. R. Liedl, S. Sekušak, and E. Mayer, J. Am. Chem. Soc. 119, 3782 (1997). The most extensive calculations use the coupled cluster method [CCSD(T)] with the 6-311 + +G(3df,3pd) basis.
3. M. T. Nguyen and T-K. Ha, J. Am. Chem. Soc. 106, 599 (1984); M. T. Nguyen, A. F. Hegarty, and T.-K. Ha, J. Mol. Struct.: THEOCHEM 150, 319 (1987).
4. M. T. Nguyen and T-K. Ha, J. Am. Chem. Soc. 106, 599 (1984); M. T. Nguyen, A. F. Hegarty, and T.-K. Ha, J. Mol. Struct.: THEOCHEM 150, 319 (1987).
5. J. K. Terlouw, C. B. Lebrilla, and H. Schwarz, Angew. Chem. 99, 352 (1987); Angew. Chem. Int. Ed. Engl. 26, 354 (1987).
6. J. K. Terlouw, C. B. Lebrilla, and H. Schwarz, Angew. Chem. 99, 352 (1987); Angew. Chem. Int. Ed. Engl. 26, 354 (1987).
7. K. I. Peterson and W. Klemperer, J. Chem. Phys. 80, 2439 (1984).
8. M. H. Moore and R. K. Khanna, Spectrochim. Acta 47A, 255 (1991).
9. W. Hage, A. Hallbrucker, and E. Mayer, J. Mol. Struct. 408/409, 527 (1997).
10. W. Hage, K. R. Liedl, A. Hallbrucker, and E. Mayer, Science 279, 1332 (1998).
11. B. Montanari, P. Ballone, and R. O. Jones, Macromolecules 32, 3396 (1999).
12. A. Borrmann, B. Montanari, and R. O. Jones, J. Chem. Phys 106, 8545 (1996).
13. B. Montanari and R. O. Jones, Chem. Phys. Lett. 272, 347 (1997).
14. N. Troullier and J. M. Martins, Phys. Rev. B 43, 1993 (1991).
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
16. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
17. CPMD program version 3.0, J. Hutter et al., Max-Planck-Institut für Festkörperforschung and IBM Research 1990-99.
18. F. Sim, A. St-Amant, I. Papai, and D. R. Salahub, J. Am. Chem. Soc. 114, 4391 (1992).
19. Simulations of liquid water, for example, are described in M. E. Tuckerman, K. Laasonen, M. Sprik, and M. Parrinello, J. Phys.: Condens. Matter 6, A93 (1994), and references therein.
20. D. R. Hamann, Phys. Rev. B 55, R10157 (1997).
21. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999).
22. ORAC version 3.0. P. Procacci, T. A. Darden, E. Paci, and M. Marchi, J. Comput. Chem. 18, 1848 (1997).
23. H. Sun, S. J. Mumby, J. R. Maple, and A. T. Hagler, J. Phys. Chem. 99, 5873 (1999).
24. n = 18.2 + 15.8(n - 2) kcal/mol.
25. The magnitude of the dipole moment is 0.27 D, 0.71 D, and 0.47 D for n = 1,3,5, respectively.
26. n the value of n where the energies of chain and ring cross depends on the approximation used for the exchange-correlation energy.
27. See, for example, N. A. Campbell, Biology, Fourth Edition (Benjamin Cummings, Menlo Park, CA, 1996).
28. P. H. Gammon, H. Kiefte, and M. J. Clouter, J. Phys. Chem. 87, 4025 (1983).
29. The mechanical strength of solids is, of course, lower than that implied by the strength of the molecular interactions, due to the presence of extended defects.
30. F. Holtzberg, B. Post, and I. Fankuchen, Acta Crystallogr. 6, 127 (1953) (x-ray structure determination of crystalline formic acid).
31. R. C. Millikan and K. S. Pitzer, J. Am. Chem. Soc. 80, 3515 (1958) (infrared spectra of dimeric and crystalline formic acid).