Hyperspherical coordinates in ab-initio reactive scattering: triatomics, tetraatomics, and beyond

The properties of row-orthogonal hyperspherical coordinates and their associated hamiltonians for triatomic and tetraatomic chemical reactions will be reviewed and recent advances for pentaatomic systems will be given. References 1. A. Kuppermann, in Advances in Molecular Vibrations and Collision Dynamics, J. Bowman, ed. (JAI, Greenwich, CT, 1994); Vol. 2B, pp 117-186 2. A. Kuppermann, J. Phys. Chem. 100, 2621 (1996) 3. A. Kuppermann, J. Phys. Chem. A 101, 6368 (1997) 4. D. Wang and A. Kuppermann, J. Phys. Chem. A 107, 7290 (2003) 5. D. Wang and A. Kuppermann, J. Chem. Phys. 115, 9184 (2001) 6. A. Kuppermann, Isr. J. Chemistry 43, 229 (2003) 7. A. Kuppermann, J. Phys. Chem. A 108, 8894 (2004) 8. D. Wang and A. Kuppermann, Int. J. Quantum Chem. 106, 152 (2006) 9. A. Kuppermann, J. Phys. Chem. A 110, 809 (2006) Theory of Photodissociation with applications to Atmospheric Molecules: Ozone, N2O and O2 . Gabriel G. Balint-Kurti, Ezinvi Baloïtcha, Mohammad Noh Daud, Alex Brown and Timo Jeranko Centre for Computational Chemistry School of Chemistry, The University of Bristol, Bristol BS8 1TS, UK The time-dependent quantum theory of molecular photodissociation is reviewed [1] and applications to a number of processes of importance in the atmosphere are presented. For Ozone new potential energy and transition dipole moment surfaces have been calculated. These surfaces are discussed and the results of using them for the prediction of total absorption cross sections and product quantum state distributions are presented [2,3]. The velocity distribution of the highly reactive O(D) atoms produced by the photodissociation of ozone in the Hartley continuum is also discussed. Results for the photodissociation dynamics of N2O and O2 will also be presented and discussed [4]. The calculation of vector correlation and alignment coefficients will be reviewed and new ab initio calculations of these quantities for HF, HCl and HBr will be presented [5-7]. 1. G.G. Balint-Kurti, Adv. Chem. Phys. 128 249 (2003). 2. Ezinvi Baloitcha and Gabriel G. Balint-Kurti, J. Chem. Phys., 123, 014306 (2005). 3. Ezinvi Baloitcha and Gabriel G. Balint-Kurti, J. Chem. Phys., Phys. Chem. Chem. Phys., 7, 3829 (2005). 4. M.N. Daud, G.G. Balint-Kurti and A. Brown, J. Chem. Phys., 122, 054305 (2005). 5. A. Brown and G.G. Balint-Kurti, J. Chem. Phys., 113, 1870;1879 (2000). 6. G.G. Balint-Kurti, A.J. Orr-Ewing, J.A. Beswick, A. Brown and O.S. Vasyutinskii, J. Chem. Phys., 116, 10760 (2002).