Reactive scattering, wavepacket

A comprehensive discussion of wavepackets, classical-quantum correspondence, optical spectroscopy, coherent control and reactive scattering from a unified, time dependent perspective. 

Neuhauser D, Judson R S, Baer M and Kouri D J 1997 State-to-state time-dependent wavepacket approach to reactive scattering State-resolved cross-sections for D + H2(u = 1,y = 1, m) H + DH(v, J), J. Chem. See. Faraday Trans. 93 727... 

Real Wavepackets, Including Application to Three-Dimensional (J = 0) D + H2 — HD + H Reactive Scattering. 

This chapter deals with the theory underlying the apphcation of wavepackets to molecular photodissociation and reactive scattering. The objective will be to derive and gather together the equations and theoretical methods needed in such calculations. No attempt will be made to reference aU calculations that have been undertaken in this very popular field. Several alternative related methods will be discussed, but it will not be possible to do full justice to all the different methods that have been proposed, many of which are being successfully used. 

The first part of the review deals with aspects of photodissociation theory and the second, with reactive scattering theory. Three appendix sections are devoted to important technical details of photodissociation theory, namely, the detailed form of the parity-adapted body-fixed scattering wavefunction needed to analyze the asymptotic wavefunction in photodissociation theory, the definition of the initial wavepacket in photodissociation theory and its relationship to the initial bound-state wavepacket, and finally the theory of differential state-specific photo-fragmentation cross sections. Many of the details developed in these appendix sections are also relevant to the theory of reactive scattering. 

Key topics covered in the review are the analysis of the wavepacket in the exit channel to yield product quantum state distributions, photofragmentation T matrix elements, state-to-state S matrices, and the real wavepacket method, which we have applied only to reactive scattering calculations. 

Exciting new developments, not discussed in the review are the extension of time-dependent wavepacket reactive scattering theory to full dimensional four-atom systems [137,199-201], the adaptation of the codes to use the power of parallel computers [202], and the development of new computational techniques for acting with the Hamiltonian operator on the wavepacket [138]. 

Mohan, V. and Sathyamurthy, N. (1988). Quantal wavepacket calculations of reactive scattering, Computer Physics Reports 7, 213-258. 

TIME-DEPENDENT WAVEPACKET CALCULATIONS FOR REACTIVE SCATTERING AND PHOTODISSOCIATION... 

Nenhauser, D., Baer. M., Judson, R.S. and Konri, D.J. (1990) Time-dependent (wavepacket) quantum approach to reactive scattering ibrationally resolved rcac tion probabilities for F J- H2 —i HE + H, Chem. Phys. Lett. 169, 372-379. 

Gray, S.K. and Balint-Kurti, G.G. (1998) Quantum dvnamics with real wavepackets. including application to three-dimensional (J = 0) D -p H2 HD -p H reactive scattering, J. Cham. Phys. 108, 950-962. 

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