| HIFI science | Kapteyn Institute | University of Basel | University of Bordeaux | University of Cologne | University of Durham | University of Goeteborg | University of Goettingen | Grenoble Observatory
| Leiden Observatory | University of Lille | CSIC-IEM-DAMIR | Paris Observatory | University of Nijmegen | CNRS-LPPM-University of ORSAY | IAS-University of Orsay | University of Oxford | University of Perugia | University of Rennes | University of Toulouse | University of Manchester | University of Warsow |

Last Update : 15/06/2010

Quantum scattering methods as
well as simpler capture models will be applied to calculations of
rate constants for reactions controlled by long-range potentials
between reagents (e.g. between ions and molecules and between pairs
of radicals). Use will also be made of ab initio potentials,
especially where chemical bonding contributes to the potential in the
crucial, transition state, region (**UOXF.DN**). **Göttingen**
and **UGOT** will use a complementary approach—the
statistical adiabatic channel model (SACM)—to calculate the
same quantities for reactions occurring over attractive potential
energy surfaces. These theoretical approaches are complementary to
the experimental approaches to reaction kinetics. Collisional rate
coefficients can be obtained through theoretical studies, involving
both the derivation of the potential energy surface via quantum
chemistry and the dynamical treatment of the collisions. Besides
standard ab-initio codes (ALCHEMY, MOLPRO, GAUSSIAN), new techniques
will be developed, in particular for the determination of bending and
inversion motions (**Unibas**, **Bordeaux**, **U.J.F.**,
**Madrid**, **Meudon**, **UR1**, **UOXF.DN**, and
**Warsaw)**. These potential
surfaces will be used in dynamical calculations of rotational and
rovibrational excitation of molecules through collisions with H, He,
and H_{2}, using either full close-coupling calculations or
less time-consuming treatments with some degrees of freedom frozen.
Semi-classical techniques will be used when the relative energy
between the perturber and the target is much larger than the energy
transfer resulting from the collision. Experimental studies will be
specifically carried out to validate the theoretical calculations
(**KUN**). These experiments involve a heavy experimental set-up
specific to each collisional system.