Chemical Physics

Our work involves development of the metholodgy of quantum chemistry and computational studies of photochemical reactivity.

Method development work involves the development of electronic structure methods and ab intio molecular dynamics. We are a developer of the Gaussian program for electronic structure computations.

Applications to photochemical reactivity are focused on problems involving at least two potential surfaces, known as non-adiabatic chemistry, including photochemistry and electron transfer. This work has been directed at many important areas of experimental development. Examples include classical mechanistic organic photochemistry, photoinduced electron transfer, inorganic femtochemistry, energy transfer mechanisms in bichromophoric systems, photochemical stability, intramolecular quenching, photochromic systems, polymer photophysics, and biological femtochemistry. SOme of this work has prompted industrial sponsorship in the area of photostability problems. Our most recent study involves biological chromophores.

Vacher M, Mendive-Tapia D, Bearpark MJ, et al., 2015, Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion., J Chem Phys, Vol:142 Vacher M, Bearpark MJ, Robb MA, 2014, Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3 radical cations, Journal of Chemical Physics, Vol:140, ISSN:0021-9606 Perveaux A, Lauvergnat D, Lasorne B, et al., 2014, Attosecond electronic and nuclear quantum photodynamics of ozone: time-dependent Dyson orbitals and dipole, Journal of Physics B-atomic Molecular and Optical Physics, Vol:47, ISSN:0953-4075 Vacher M, Mendive-Tapia D, Bearpark MJ, et al., 2014, The second-order Ehrenfest method A practical CASSCF approach to coupled electron-nuclear dynamics, Theoretical Chemistry Accounts, Vol:133, ISSN:1432-881X Lasorne B, Jornet-Somoza J, Meyer H-D, et al., 2014, Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene, Spectrochimica Acta Part A-molecular and Biomolecular Spectroscopy, Vol:119, ISSN:1386-1425, Pages:52-58