Theoretical and Computational Studies of Non-Equilibrium and Non-Statistical Dynamics in Gas-Phase, Condensed-Phase, and Interfacial Reactions
Location: CECAM-FR-IDF, Institut Heny Poincaré (salle 314), Paris, France
Besides the description of non-statistical phenomena in chemical reactions, the development of theoretical models and simulation methods to identify non-statistical behavior is of fundamental importance. Specifically, in this workshop the following topics will be addressed:
- Unimolecular dissociation of molecular ions activated by collisions with inert gases (CID) and/or surfaces (SID). We will address the question of how direct dynamics can be used in connection with statistical theories to understand and reproduce experimental data, as well as to explain possible non-RRKM effects.
- Non-IRC pathways in bimolecular reactions. How they can be identified? What is their role and is it possible to take them into account in statistical approaches?
- Development of strategies and theoretical models to interpret and understand IRC bifurcations and/or non-IRC dynamics.
- Development of chemical dynamics methods that incorporate corrections for tunneling effects.
- Development of models for gas-surface energy transfer.
The above topics will be discussed in Round Table 1 (systems and methods).
- Development of direct dynamics methods and computer codes. An important issue that will be discussed is the selection of the most appropriate electronic structure level: beyond DFT methods, approaches like “tight binding DFT” or the new generation of semiempirical Hamiltonians (PM6 or PM7) should be explored. Additionally, it would be of great interest to find a general procedure to couple the direct dynamics code VENUS with any electronic structure program or external potential energy function. These points will be discussed in Round Table 2 (codes).
- Future directions: Non-statistical effects in solution and methods to couple short-time processes with others at long timescale. These topics will be discussed in Round Table 3 (future directions).
An important goal of the workshop is to establish a network of European researchers (and the American partners) to exchange and discuss methods, codes, and mutual research problems, and to promote collaborations. This network may be the seed of future workshops on code developing and to apply for European funding.
Riccardo Spezia (Sorbonne Université & CNRS) - Organiser
Emilio Martinez-Nunez (University of Santiago de Compostela) - Organiser & speaker
Saulo Vazquez (Universidad de Santiago de Compostela) - Organiser
William L. Hase (Texas Tech University) - Organiser & speaker