From owner-chemistry@ccl.net Thu Mar 26 14:12:00 2009 From: "Philippe Carbonniere philippe.carbonniere%x%univ-pau.fr" To: CCL Subject: CCL: ICCMSE 2009. sympsium : computational aspects of the modelling of vibrational properties Message-Id: <-38940-090326132611-31747-yMrb+8NexAltLQVtnXpigA]^[server.ccl.net> X-Original-From: Philippe Carbonniere Content-Type: multipart/alternative; boundary="------------080209090402020907050809" Date: Thu, 26 Mar 2009 18:23:41 +0100 MIME-Version: 1.0 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere_._univ-pau.fr] This is a multi-part message in MIME format. --------------080209090402020907050809 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit *_Title:_ * *Computational aspects of the modelling of vibrational properties of gases, liquids and solids* *_ Organizer_s: _Dr. Philippe Carbonniere_ and _Prof. Claude Pouchan_, IPREM, Institut Pluridisciplinaire en Environnement et Materiaux, Groupe de Chimie Theorique, Technopole d'Helioparc, Universite de Pau et des Pays de l'Adour, Pau, France, _Prof. Mauro Causa'_, Dipartimento di Chimica "Paolo Corradini", Universita' degli Studi di Napoli Federico II, Via Cintia, 80126 Napoli, Italia * *E-mail: * *Enquiries and contributions to philippe.carbonniere**univ-pau.fr , claude.pouchan**univ-pau.fr , mauro.causa**unina.it * *_Scope and Topics:_ * * * *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 --------------080209090402020907050809 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

Title: Computational aspects of the modelling of vibrational properties of gases, liquids and solids

Organizers: Dr. Philippe Carbonniere and Prof. Claude Pouchan, IPREM, Institut Pluridisciplinaire en Environnement et Materiaux, Groupe de Chimie Theorique, Technopole d’Helioparc, Universite de Pau et des Pays de l’Adour, Pau, France, Prof. Mauro Causa', Dipartimento di Chimica "Paolo Corradini", Universita' degli Studi di Napoli Federico II, Via Cintia, 80126 Napoli, Italia 
 

E-mail: Enquiries and contributions to philippe.carbonniere**univ-pau.fr, claude.pouchan**univ-pau.fr,  mauro.causa**unina.it
 

Scope and Topics:

 

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
--------------080209090402020907050809--