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A study on intermolecular proton transfer investigated quantum mechanical tunneling effects and rates using a new, dynamical, ab initio, semiclassical formalism. This new semiclassical method was applied to proton transfer in malonaldehyde. Proceeding entirely from first principles, the results obtained were in excellent agreement with the experimentally measured tunneling splitting. The new technique turned out to be very accurate in the test case used and is a very promising approach to examining proton transfer problems.

The ab initio multiple spawning method was used to calculate the absorption and resonance Raman excitation profiles of ethylene after varPi-varPi excitation.

Full multiple spawning method is used in investigating the photoinduced cis-trans isomerization of all-trans retinal protonated Schiff base (RPSB). The study seeks to find out if equilibrium is a condition for directed excitation transport given an electronic funnel. RPSB is known for fast quenching of less than 500 fs which guarantees that equilibrium among the excited electronic states cannot be achieved before electronic quenching. Results show quenching and exciton transfer are two distinct events although the latter is a highly directed event.