Calculated versus measured product distributions of the OH+D₂ reaction

Abstract

Product distributions of the OH+D₂→HOD+D reaction, calculated using quasi-classical means, on various potential energy surfaces for the rotational states j _{D 2}=0, 1, 2, 3 and 4 of the D₂ molecule are compared with those derived from crossed molecular beam experiments with the aim of assessing the validity of the proposed potential energy functionals in describing the reaction channel of the system. Surprisingly, the most accurate surface, while leading to an excellent reproduction of translational and angular product distributions, was found to be unable to reproduce the measured vibrational distribution.

Keywords:

• Product distribution;
• OH+D₂→HOD+D reaction

Acknowledgements

Partial financial support from MCyT, MIUR, ASI and CNR is acknowledged. Part of this work was performed within the activities of the D23 Action of the COST in Chemistry European Initiative. Support from the Italian MIUR FIRB Grid.it project (RBNE01KNFP) on High Performance Grid Platforms and Tools, and from the MIUR CNR Strategic Project L 499/97-2000 on High Performance Distributed Enabling Platforms is also acknowledged.