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In this paper we investigate the effect of terminal substituents on thedynamics of spin and charge transport in donor-acceptor substituted polyenes($D-(CH)_{x}-A$) chains, also known as push-pull polyenes. We employ long-rangecorrelated model Hamiltonian for the $D-(CH)_{x}-A$ system, and time-dependentdensity matrix renormalization group technique for time propagating the wavepacket obtained by injecting a hole at a terminal site, in the ground state ofthe system. Our studies reveal that the end groups do not affect spin andcharge velocities in any significant way, but change the amount of chargetransported. We have compared these push-pull systems with donor-acceptorsubstituted polymethine imine (PMI), $D-(CHN)_{x}-A$, systems in which besideselectron affinities, the nature of $p_{z}$ orbitals in conjugation alsoalternate from site to site. We note that spin and charge dynamics in the PMIsare very different from that observed in the case of push-pull polyenes, andwithin the time scale of our studies, transport of spin and charge leads to theformation of a "quasi-static" state.

Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems