Three‐dimensional quantum mechanical reactive scattering using symmetrized hyperspherical coordinates

Quantum reactive scattering in three dimensions: Using tangent-sphere coordinates to smoothly transform from hyperspherical to Jacobi regions

Hyperspherical coordinates are well suited for treating rearrangement processes in the strong interaction region, and several different hyperspherical coordinates have been used successfully for quantum reactive scattering by various research groups. However, it is well known that asymptotically the appropriate set of coordinates ~for a three particle system! are the three sets of Jacobi coordi...

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....

Quantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions

Periodic distributed approximating functionals are proposed and used to obtain a coordinate representation for the adiabatically adjusting principal axis hyperspherical coordinate kinetic energy operator. The approach is tested and accurate results for adiabatic surface functions for the reaction F1H2→HF1H are calculated and compared to those of some existing methods. © 2003 American Institute ...

Photofragmentation of the NeICl complex: A threedimensional quantum mechanical study

Reactive scattering with row-orthonormal hyperspherical coordinates. 4. Four-dimensional-space Wigner rotation function for pentaatomic systems.

The row-orthonormal hyperspherical coordinate (ROHC) approach to calculating state-to-state reaction cross sections and bound state levels of N-atom systems requires the use of angular momentum tensors and Wigner rotation functions in a space of dimension N - 1. The properties of those tensors and functions are discussed for arbitrary N and determined for N = 5 in terms of the 6 Euler angles in...