The methodology of the hyperspherical coordinate approach to triatomic reactions is presented, special emphasis being given to the extension of the hyperquantization algorithm in the symmetric parametrization to the general case of nonzero total angular momentum. The discrete analogs of hyperspherical harmonics, i.e. functions orthonormal on a lattice of points covering the interaction region, are used as basis sets to compute the adiabatic hyperspherical states parametrically dependent on the hyperradius which serve as effective potentials for reactive scattering. The relevant aspects of the method are that no integrals have to be calculated and the Hamiltonian matrix is sparse and can be evaluated analytically, using angular momentum coupling theory. A survey of numerical results and extensions is given.
The A+BC reaction by the hyperquantization algorithm: the symmetric hyperspherical parametrization for J > 0
AQUILANTI, Vincenzo;CAVALLI, Simonetta;
2001
Abstract
The methodology of the hyperspherical coordinate approach to triatomic reactions is presented, special emphasis being given to the extension of the hyperquantization algorithm in the symmetric parametrization to the general case of nonzero total angular momentum. The discrete analogs of hyperspherical harmonics, i.e. functions orthonormal on a lattice of points covering the interaction region, are used as basis sets to compute the adiabatic hyperspherical states parametrically dependent on the hyperradius which serve as effective potentials for reactive scattering. The relevant aspects of the method are that no integrals have to be calculated and the Hamiltonian matrix is sparse and can be evaluated analytically, using angular momentum coupling theory. A survey of numerical results and extensions is given.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
