By K. P. Lawley
The Advances in Chemical Physics sequence offers the chemical physics and actual chemistry fields with a discussion board for severe, authoritative reviews of advances in each sector of the self-discipline. packed with state-of-the-art examine mentioned in a cohesive demeanour no longer chanced on somewhere else within the literature, every one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complex graduate classification dedicated to the examine of chemical physics.
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Additional resources for Advances in Chemical Physics: Molecular Scattering: Physical and Chemical Applications, Volume 30
A . MICHA An instructive description of the H + H 2 reaction was provided by McCullough and Wyatt (1971a, b). They constructed a wavepacket and followed its time development on the Porter-Karplus surface. They introduced centre-of-mass coordinates appropriate for reactants and used these for all times. The wavefunction Y at time t = n At was constructed, from the time-evolution operator U , in the form Y(r, t ) = U(At)nYo(r) U(At) = [I - eiArH/(2fi) ]/[I 1 + eiAtH/(2fi) with an initial wavepacket YoW = dX)X(X,,) where ~ ( xis) a Morse oscillator and q ( X ) a plane wave times a normalized Gaussian amplitude.
Introduction of a resonance potential to describe charge transfer in the reactant channel led to a relative increase of the non-reactive cross seection, compared with that expected from using only ion-induced dipole potentials. The phase-space model has been extended by Miller (1970) in order to incorporate the effect of closed channels. He made use of a parametrized form of the S matrix previously developed for compound-state resonances in atom-molecule collisions (Micha, 1967). e. in the absence of coupling to closed channels, one can write (omitting the index J ) .
E. e. slightly hindered rotation: and (C)s = 0, where rotation is strongly hindered and K may be assumed a good quantum number. These developments have been extended to include the two possibilities A B + C + A + BC and + A C + B, by employing bifurcation coordinates (Harms and Wyatt, 1972). This means introducing in the plane of the atoms the two sets (s. p, 7 ) and (s'. p', y') for the two possibilities, respectively. Furthermore. in order to relate these two sets and to allow the system to 'wobble' between the two paths ct and ct', 7 and y' were replaced by a common variable 0 I u I 1.
Advances in Chemical Physics: Molecular Scattering: Physical and Chemical Applications, Volume 30 by K. P. Lawley