We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys. 131, 134105 (2009)], where we showed that ONIOM is able to accurately approximate electronic transition energie...

The synthesis and photophysical characterization of a palladium(II) porphyrin - anthracene dyad bridged via short and conformationally rigid bicyclo[2.2.2]octadiene spacer were achieved. A spectroscopic investigation of the prepared molecule in solution has been undertaken to study electronic energy transfer in excited singlet and triplet states between the anthracene and porphyrin units. By us...

We compute the energy level displacement of the excited np states of kaonic hydrogen within the quantum field theoretic and relativistic covariant model of strong low–energy K̄N interactions suggested in EPJA 21, 11 (2004). For the width of the energy level of the excited 2p state of kaonic hydrogen, caused by strong low–energy interactions, we find Γ2p = 2meV = 3 × 1012 sec−1. This result is im...

For chemically accurate excited state energies, one is forced to include electron-electron correlation at a level of theory significantly higher than configuration interaction singles (CIS). Post-CIS corrections do exist, but most often, if they are computationally inexpensive, these methods rely on perturbation theory. At the same time, inexpensive variational post-CIS methods would be ideal s...

We compute the energy level displacement of the excited np states of kaonic hydrogen within the quantum field theoretic and relativistic covariant model of strong low–energy K̄N interactions suggested in EPJA 21, 11 (2004). For the width of the energy level of the excited 2p state of kaonic hydrogen, caused by strong low–energy interactions, we find Γ2p = 2meV = 3 × 1012 sec−1. This result is im...

Introduction The absorption of light is the most common method for the investigation of the energy levels and transfer processes of atomic and molecular systems. The measurement of the ground-state absorption (GSA) provides information on the energy level scheme. If the density of the atoms or molecules in the stable ground state is known then the cross sections of the GSA transitions can be ca...

The interpretation of the ultrafast luminescence decay in [Re(Br(CO)3(N^N)] complexes as a new group of chromophoric imidazo[4,5-f]-1,10-phenanthroline ligands, including 1,2-dimethoxy benzene, tert-butyl benzene (L4) and 1,2,3-trimethoxy benzene, tert-butyl benzene (L6), was studied. Fac-[Re(Br(CO)3L4 and L6] with different aryl groups were calculated in singlet and triplet excited states. The...

Abstract Nature’s photosynthetic machinery uses precisely arranged pigment-protein complexes, often representing superstructures, for efficient light-harvesting and transport of excitation energy (excitons) during the initial steps photosynthesis. This function is achieved by defined electronic Coulomb interactions between conjugated molecules resulting in tailored excited-state landscapes. Whi...