Quantum colinear inelastic and reactive scattering with piecewise analytic wavefunctions

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Abstract
Piecewise analytic scattering wavefunctions are constructed for colinear models of inelastic and reactive scattering systems, using piecewise analytic vibrational basis sets and reaction coordinates defined by conformal transformations. Various approximate and exact methods for computing basis transformation matrices are discussed. Also presented are a compact formalism for extracting transmission and reflection coefficients (S‐matrix elements) from the wavefunctions, and a method for transforming the wavefunctions from one coordinate system to another. Model potential surfaces used include two models of inelastic scattering (harmonic oscillator–exponential repulsion and harmonic oscillator–Lennard‐Jones) and a colinear Porter–Karplus H3 surface. Transmission and reflection probabilities from converged close‐coupled calculations on the latter surface from threshold to −3.1 eV are presented. The number of closed channels used and the calculated probabilities are consistent with previously reported calculations.