Wavepacket correlation function for electronically nonadiabatic reactions

A time-dependent formulation of quantum mechanical scattering theory for electronically nonadiabatic reactions is developed based on wavepacket correlation function theory. The total wavefunction of the system is expanded in terms of electronic basis functions in diabatic representation. Multi-state diabatic wavepackets, which correlate with particular adiabatic states in the asymptotic region, are propagated by the direct exponentiation method for the Hamiltonian matrix in the split operator formalism. The theory is applied to two model reactions of the one-dimensional reactive curve-crossing problem and a simple two-dimensional quasi-Jahn-Teller reaction model with conical intersection.