CCL: ICCMSE 2009 symposium : Computational aspects of the modelling of vibrational properties

[Philippe Carbonniere <philippe.carbonniere_+_univ-pau.fr>]

 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere^-^univ-pau.fr]
"Computational aspects of the modelling of vibrational properties
 of
 gases, liquids and solids"
International symposium will be held in the conference: "Seventh
 International Conference of Computational Methods
 in Sciences and Engineering" (http://www.iccmse.org/)
at Hotel Rodos Palace, Rodos, Crete, Greece. from September 29 to
 October 4, 2009.
 Submission of the short abstract is welcome for interested persons.
Organizers : Philippe Carbonniere and Claude Pouchan, IPREM, Pau
 University, France
 and
 Mauro Causa, University "Federico II", Naples, Italy
 Contact
 philippe.carbonniere###univ-pau.fr
 Scope :
Vibrational spectroscopy is a particularly powerful tool for
 non-destructive characterisation of molecular systems. Besides routine
 analysis in a wide range of domains (food science, archaeology,
 astrophysics, medicine),numerous applications in molecular science,
 such
 as speciation, conformational analysis, molecular design and reactivity
 monitoring, can be based on the modelling of vibrational effects.
In recent years computational chemistry provides powerful tools for
 the
 modelling of such properties in the gas, liquid and solid phase
 although
 anharmonicity, resonances, environmental and dynamic effects render the
 problem non-trivial.
Several computational aspects will be emphasised in the present
 symposium: the quality of the potential electronic surface,
 time-dependent and time-independent approaches to the study of
 vibration, the treatment of the condensed phases (solvent, surfaces and
 bulk), the computation of intensities and possible ways to overcome
 actual limitations due to the size of the treated systems.
The performance of modern methods will be critically reviewed and
 their
 relative merit.
 --
 Philippe Carbonnière, Maître de conférence
 Institut Pluridisciplinaire de Recherche en Environnement et Matériaux
 (IPREM, UMR5254)
 Laboratoire de Chimie Physique (LCP)
 F-64000 Pau
 Tel  : 00 33 5 59 40 78 58
 Fax : 00 33 5 59 40 78 62