Remember Me
Or use your Academic/Social account:


Or use your Academic/Social account:


You have just completed your registration at OpenAire.

Before you can login to the site, you will need to activate your account. An e-mail will be sent to you with the proper instructions.


Please note that this site is currently undergoing Beta testing.
Any new content you create is not guaranteed to be present to the final version of the site upon release.

Thank you for your patience,
OpenAire Dev Team.

Close This Message


Verify Password:
Verify E-mail:
*All Fields Are Required.
Please Verify You Are Human:
fbtwitterlinkedinvimeoflicker grey 14rssslideshare1
Thompson, Katherine C.; Margey, Paula (2003)
Publisher: RSC Publishing
Languages: English
Types: Article
Subjects: bcs
The inter-conversion of nitrogen oxides and oxy acids on silica surfaces is of major atmospheric importance. As a preliminary step towards rationalising experimental observations, and understanding the mechanisms behind such reactions we have looked at the binding energies of NO2, N2O4, HNO3, HONO and H2O with simple proxies of a silica surface, namely SiH3OH and Si(OH)4 units. The geometries of these molecular clusters were optimised at both HF/6-311+G(d) and B3LYP/6-311+G(d) level of theory. The SCF energies of the species were determined at the HF/6-311++G(3df,2pd) and B3LYP/6-311++G(3df,2pd) level. The values indicate that nitric acid is by far the most strongly bound species, in agreement with experimental observations. It was also found that the dimer N2O4 is significantly more strongly bound to the Si(OH)4 and SiH3OH units than NO2 itself. The vibrational frequencies calculated for the hydrogen-bonded complexes are compared to the experimentally observed frequencies of the adsorbed species where possible.
  • The results below are discovered through our pilot algorithms. Let us know how we are doing!

    • Sakamaki, F.; Hatakeyama S. and Akimoto, H. Int. J. Chem. Kinet., 1983, 15, 1013.
    • Grassian, V. H. J. Phys. Chem. A, 2002, 106, 860.
    • Finlayson-Pitts, B. J., Wingen, L. M., Sumner, A. L., Syomin, D. and Ramazan, K. A. Phys. Chem. Chem. Phys., 2003, 5, 223, and references therein.
    • Finlayson-Pitts, B. J. and Pitts J. N. Jr., “Chemistry of the Upper and Lower Atmosphere”, Academic Press, 2000.
    • Goodman, A. L.; Underwood, G. M. and Grassian, V. H. J. Phys. Chem A, 1999, 103, 7217.
    • Barney W. S. and Finlayson-Pitts, B. J. J. Phys. Chem. A, 2000, 104, 171.
    • Svensson, R.; Ljungstrom, E. and Lindqvist, O. Atmos. Environ., 1987, 21, 1529.
    • Febo, A. and Perrino, C. Atmos. Environ., 1991, 25A, 1055.
    • Lasaga, A. C. Rev. Geophys., 1992, 30, 269.
    • Civalleri, B.; Garrone, E. and Ugliengo, P. J. Phys. Chem. B, 1998, 102, 2373.
    • B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S. and Pople, J. A in 'Gaussian 98', Pittsburgh, PA, 1998.
    • Becke, A. D. J. Chem. Phys., 1993, 98, 5648.
    • Lee, C. T.; Yang, W. T. and Parr, R. G. Phys. Rev. B, 1988, 37, 785.
    • Jensen, F. "Introduction to Computational Chemistry", John Wiley & Sons, 1999.
    • (18) Kjaergaard, H. G. J. Phys. Chem. A, 2002, 106, 2979.
    • (19) Bartels-Rausch, T.; Eichler, B.; Zimmermann, P.; Gäggeler H. W. and Ammann, M. Atmos. Chem. Phys., 2002, 2, 235.
    • (20) Curtiss, L. A.; Frurip, D. J. and Blander, M. J. Chem. Phys., 1979, 71, 2703.
    • Goodman, A. L.; Bernard E. T. and Grassian, V. H. J. Phys. Chem. A, 2001, 6443.
    • McGraw, G. E.; Bernitt, D. L. and Hisatsune, I. C. J. Chem. Phys., 1965, 42, 237.
    • Melen, F.; Pokorni, F. and Herman, M. Chem. Phys. Lett., 1992, 194, 181.
  • No related research data.
  • No similar publications.

Share - Bookmark

Cite this article