Abstract
The main static features of the dimethylether-Ar cluster have been obtained by fitting spectroscopy measurements (with the support of ab initio calculations). The resulting estimates of the cluster structural features are compared with those obtained from a recently proposed atom-bond pairwise additive formulation of the interaction.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
Kesselman, C., Foster, I.: The Grid: Blueprint for a Future Computing Infrastructure. Morgan Kaufmann Publisher, USA (1998); Baker, M., Buyya, R., Laforenza, D.: Grids and Grid Tecnologies for Wide Area Distrbuted Computing Software Practice and Experience, vol. 32 (15). Wiley Press, USA (2000)
Murrell, J.N., Carter, S., Farantos, S.C., Huxley, P., Varandas, A.J.C.: Molecular Potential Energy Surfaces. Wiley, New York (1984)
Albertì, M., Castro, A., Laganá, A., Pirani, F., Porrini, M., Cappelletti, D.: Chem. Phys. Lett., vol. 392, pp. 514–520 (2004)
Pirani, F., Albertì, M., Castro, A., Moix Teixidor, M., Cappelletti, D.: Chem. Phys. Lett., vol. 394, pp. 37–44 (2004)
Ottavini, P., Maris, A., Caminati, W., Tatamitani, Y., Suzuki, Y., Ogata, T., Alonso, J.L.: Chem. Phys. Lett., vol. 361, pp. 341–348 (2002)
Frisch, M.J., et al.: GAUSSIAN 1998, Revision A.7. Gaussian, Inc., Pittsburgh (1998)
Pirani, F., Cappelletti, D., Liuti, G.: Chem. Phys. Lett., vol. 350, pp. 286–296 (2001)
Smith, W., Forester, T.R.: DL_POLY2: A general-purpose parallel molecular dynamics simulation package. J. Mol. Graph. 14(3), 136–141 (1996)
Storchi, L., Manuali, C., Gervasi, O., Vitillaro, G., Laganà, A., Tarantelli, F.: Linear algebra computation benchmarks on a model grid platform. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J., Zomaya, A.Y. (eds.) ICCS 2003. LNCS, vol. 2658, pp. 297–306. Springer, Heidelberg (2003)
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2005 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Costantini, A., Laganà, A., Pirani, F., Maris, A., Caminati, W. (2005). Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2005. ICCSA 2005. Lecture Notes in Computer Science, vol 3480. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11424758_109
Download citation
DOI: https://doi.org/10.1007/11424758_109
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-25860-5
Online ISBN: 978-3-540-32043-2
eBook Packages: Computer ScienceComputer Science (R0)