Abstract
Molecular dynamics approaches are applied to the analysis of some properties of the anisole-water and benzene-argon complex. To this end, semiempirical pairwise additive potentials are used. The analysis of the potential energy surface allows to select the most probable conformation among the calculated ones. Then further calculations allow to estimate rotationally resolved spectra and interconversion ratios.
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Williams, H.L., Chabalowski, C.F.: Using kohn-sham orbitals in symmetryadapted perturbation theory to investigate intermolecular interactions. J. Phys. Chem. A 105, 646–659 (2001)
Williams, H.L., Chabalowski, C.F.: State of the art in counterpoise theory. Chem. Rev. 94, 1873–1885 (1994)
Becucci, M., Pietraperzia, G., Pasquini, M., Piani, G., Zoppi, A., Chelli, R., Castellucci, E., Demtroeder, W.: A study on the anisole-water complex by molecular beam - electronic spectroscopy and molecular mechanics calculations. J. Chem. Phys. (2004) (in press)
Reimann, B., Buchold, K., Barth, H.D., Brutschy, B., Tarakeshwar, P., Kim, K.S.: Anisole-(H2O) n (n = 1 − 3) complexes: an experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states. J. Chem. Phys. 117, 8805–8822 (2002)
Alberti, M., Castro, A., Laganà, A., Pirani, F., Porrini, M., Cappelletti, D.: Chem. Phys. Lett. (2003) (submitter)
Gervasio, F.L., Chelli, R., Procacci, P., Schettino, V.: The nature of intermolecular interactions between aromatic amino acid residues. Proteins 48, 117–125 (2002)
Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollmann, P.A.: A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 117, 5179–5197 (1995)
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.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., Pople, J.A.: Gaussian 1998, Revision A.5. Gaussian Inc., Pittsburg, PA (1998)
Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L.: Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79, 926–935 (1983)
Tarakeshwar, P., Kim, K.S., Brutschy, B.: Fluorobenzene· · ·water and difluorobenzene· · ·water systems: an ab initio investigation. J. Chem. Phys. 110, 8501–8512 (1999)
Raimondi, M., Calderoni, G., Famulari, A., Raimondi, L., Cozzi, F.: The benzene/ water/hexafluorobenzene complex: a computational study. J. Phys. Chem. A 107, 772–774 (2003)
Pirani, F., Porrini, M., Cavalli, S., Bartolomei, M., Cappelletti, D.: Potential energy surfaces for the benzene-rare gas systems. Chem. Phys. Lett. 367, 405–413 (2003)
Riganelli, A., Memelli, M., Laganà, A.: A molecular dynamics study of the benzene..ar2 complexes. In: Sloot, P.M.A., Tan, C.J.K., Dongarra, J., Hoekstra, A.G. (eds.) ICCS-ComputSci 2002. LNCS, vol. 2331, pp. 926–931. Springer, Heidelberg (2002)
Zoppi, A., Becucci, M., Pietraperzia, G., Castellucci, E., Riganelli, A., Alberti, M.: In: 16th International Symposium on Plasma Chemistry, Taormina, Italy (2003)
Kerstel, E.R.T., Becucci, M., Pietraperzia, G., Castellucci, E.: High-resolution absorption, excitation and microwave-UV double resonance spectroscopy on a molecular beam: S1 aniline. Chem. Phys. 199, 263–273 (1995)
Riedle, E., Sussmann, R., Weber, T., Neusser, J.: Rotationally resolved vibronic spectra of the van der Waals modes of benzene-Ar and benzene-Kr complexes. J. Chem. Phys. 104, 865–881 (1996)
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Pietraperzia, G., Chelli, R., Becucci, M., Riganelli, A., Alberti, M., Laganà, A. (2004). Molecular Mechanics and Dynamics Calculations to Bridge Molecular Structure Information and Spectroscopic Measurements on Complexes of Aromatic Compounds. In: Laganá, A., Gavrilova, M.L., Kumar, V., Mun, Y., Tan, C.J.K., Gervasi, O. (eds) Computational Science and Its Applications – ICCSA 2004. ICCSA 2004. Lecture Notes in Computer Science, vol 3044. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-24709-8_40
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DOI: https://doi.org/10.1007/978-3-540-24709-8_40
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