title: Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach.
abstract: We present an account of our recent effort to improve simulation of the photodissociation of small heteroaromatic molecules using the Ab Initio Multiple Cloning (AIMC) algorithm. The ultimate goal is to create a quantitative and converged technique for fully quantum simulations which treats both electrons and nuclei on a fully quantum level. We calculate and analyse the total kinetic energy release (TKER) spectra and Velocity Map Images (VMI), and compare the results directly with experimental measurements. In this work, we perform new extensive calculations using an improved AIMC algorithm that now takes into account the tunnelling of hydrogen atoms. This can play an extremely important role in photodissociation dynamics.
authors.affiliation: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. D.Makhov@leeds.ac.uk D.Shalashilin@leeds.ac.uk.
authors.forename: Dmitry V
authors.initials: DV
authors.lastname: Makhov
authors.affiliation: Department of Chemistry, Stanford University, Stanford, CA 94305, USA.
authors.forename: Todd J
authors.initials: TJ
authors.lastname: Martinez
authors.affiliation: School of Chemistry, University of Leeds, Leeds, LS2 9JT, UK. D.Makhov@leeds.ac.uk D.Shalashilin@leeds.ac.uk.
authors.forename: Dmitrii V
authors.initials: DV
authors.lastname: Shalashilin