C2H4OH dissociation thumbnail

Based on molecular dynamics simulations of the unimolecular dissociation of energetic C2H4OH radicals, we have discovered a previously unexplored pathway leading to the formation of water (H2O) + vinyl (CH2CH)

hydroxymethyl radical orbitals    thumbnail

In this work, based on electronic structure calculations and molecular orbital analysis, a physical explanation is offered for the observed large decrease in ionization energies in going from hydroxymethyl to hydroxyethyl radical. The project features the computational effort of an experimental group supported by iOpenShell.

triazine thumbnail We investigated the highly debated three-body dissociation of sym-triazine to three HCN products, which depends on the topology of the excited states' potential energy surfaces.
uracil dimer thumbnail

Electronic states of the uracil dimer.

benzene dimer thumbnail

The benzene dimer cation is a model system for ionized π-stacked aromatic molecules, which are thought to play an important role in charge transfer processes in biological systems (e.g. DNA). Using the EOM-IP method, we characterize the ten low-lying excited states of the benzene dimer cation and determine important relaxation coordinates.

water cluster orbital thumbnail

Ionization of liquid water is of great practical interest in the context of atmospheric and biological chemistry. The removal of an electron leads to cascade formation of reactive intermediates that can incur cellular damage. Despite several decades of research, the nature of the initially formed state and its immediate dynamics are still poorly understood. We pose a very fundamental question: "What does it mean to ionize water?"

Potential energy surface thumbnail

Studies of alkyl and alkyl peroxy radicals to determine their contribution to ozone formation.

Potential energy surface thumbnail

As a part of spectroscopy modeling unit of programs, we develop a code for wavepacket propagation.

Dyson orbitals in water

To model angular distributions of photoelectrons, we implemented the calculation of Dyson orbitals using EOM-IP/EA-CCSD.

Benzyne diradical spectrum thumbnail

Equilibrium structure, vibrational frequencies, and ionization energies of the para-benzyne radical anion are characterized by coupled-cluster and equation-of-motion methods. Vibronic interactions with the low-lying excited state result in a flat potential energy surface along the coupling mode and even in lower-symmetry C2v structures. Additional complications arise due to Hartree-Fock instabilities and near-instabilities.