Articles you may be interested inQuantum reactive scattering in three dimensions using adiabatically adjusting principal axis hyperspherical coordinates: Periodic distributed approximating functional method for surface functions Quantum reactive scattering in three dimensions: Using tangent-sphere coordinates to smoothly transform from hyperspherical to Jacobi regions Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. VI. Analytic basis method for surface functions J. Chem. Phys. 98, 6883 (1993); 10.1063/1.464778Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. IV. Discrete variable representation (DVR) basis functions and the analysis of accurate results for F+H2 Quantum reactive scattering in three dimensions using hyperspherical (APH) coordinates. III. Small θ behavior and corrigenda

The Arthurs and Dalgarno space-fixed (SF) axes formulation of the quantum theory of atom-diatom scattering is compared with the body-fixed (BF) axes formulation of Curtiss using consistent notation to facilitate the comparison. While equivalent, the two theories are not always equally convenient. When rotation is treated in a sudden approximation, the BF formulation has a tremendous conceptual and computational advantage: It allows an infinite-order sudden approximation, independent of the form of the potential energy, which should be very helpful in vibrationally inelastic and reactive scattering problems. Also, a rapid procedure for calculating WKB phase shifts is presented.

,;??I2The cusp c o n d i t i o n s a r e derived which d e s c r i b e t h e behavior of t h e wave f u n c t i o n a t t h e s i n g u l a r i t l e s of t h e Coulomb p o t e n t i a l corresponding t o t h e coalescence of two or more p a r t i c l e s .

A new potential energy surface for ozone is developed. It is based on high level ab initio data and includes an accurate description of the barrier region. Full quantum reactive scattering calculations using a coupled channel approach and hyperspherical coordinates are performed on this surface for various isotopic compositions of ozone. Collision lifetimes are obtained over a wide energy range, which gives the spectrum of rovibrational metastable states ͑scattering resonances͒. This spectrum is discovered to be very nonstatistical. The spectrum of resonances is dense below the isotopic zero-point-energy threshold and sparse above it. This feature is explained by the opening of additional dissociation channels at higher energies. This behavior is a general quantum mechanical effect that should occur in other triatomic molecules.

A new hybrid numerical technique which utilizes both the DVR (Discrete Variable Representation) and FBR (Finite Basis Representation) to solve for the full 5D surface functions in the three-atom problem in hyperspherical coordinates for nonzero total angular momentum (J≠0) is reported. This method accurately treats the Eckart singularities in the kinetic energy operator which occur at both the north pole and equator of the 2D hypersphere in body-frame coordinates. The effects of the Eckart singularities on the surface function energies for HD2 are investigated and it is shown that an accurate treatment of these singularities is crucial in order to obtain the correct results. An improper treatment of the Eckart singularities could be a source for some of the discrepancies between recent experimental results and theory for the reaction H+D2→HD+D.