Excited states in Ba were studied with the Ba( d, p)Ba reaction at 24.0MeV, with a polarized deuteron beam using the Munich magnetic spectrograph Q3D. Many unambiguous spin-parity assignments were made up to an excitation energy of 2.2MeV, which allow a detailed comparison with different theoretical calculations, such as the interacting boson-fermion model and the shell model. PACS. 21.10.-k Pr...

Quantum chemical calculations of the geometric structure, vertical excitation energies, and ionization potentials for the isomeric pair of 1,3- and 1,4-cyclohexadienes and their mono- and dications have been performed employing a variety of theoretical methods and basis sets. The computed ionization potentials and electronic excitation energies are used to evaluate the range of internal energie...

The properties of molecular aggregates, coupled clusters of small molecules, are often challenging to unravel because of their inherent complexity and disordered environments. Their structure-function relationships are often far from obvious. However, their ability to efficiently channel excitation energy over remarkable distances, as is the case in photosynthetic light harvesting, is a compell...

The geometry, electronic structures and potential energy profiles of protonated furan and thiophene have been extensively investigated, using the RI-MP2 and RI-CC2 methods. According to RI-CC2 calculated results, the adiabatic S1((1)ππ*)-S0 transition energies of protonated furan and thiophene, have been predicted to be 4.41 eV and 3.70 eV respectively. Thus, protonation is accompanied by a lar...

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state density, a transfer of the approach to any configuration interaction-type excited-state method is strai...

The study investigated the role of excitation in energy harvesting applications. While the energy ultimately comes from the excitation, it was shown that the excitation may not always behave as a source. When the device characteristics do not perfectly match the excitation, the excitation alternately behaves as a source and a sink. The extent to which the excitation behaves as a sink determines...

This paper presents a new kind of shock absorber, hydraulic electromagnetic energy-regenerative shock absorber (HESA), which can recover energy from vibration of vehicles. The road excitation frequency, load resistance and damping ratio are found to greatly affect the energy recovery of HESA. Based on a quarter-car model, the optimal load resistance and damping ratio for maximizing the energy-r...

Differing caging mechanisms of electronically excited ICl within He...ICl complexes are investigated using laser-induced fluorescence and two-laser, pump-probe spectroscopy. A continuum signal is observed in laser-induced fluorescence spectra recorded with excitation energies that access regions above the I 2P3/2 + Cl 2P3/2 dissociation limit. We show that this signal is associated with transit...

(Time-dependent) Kohn-Sham density functional theory and a combined density functional/multi-reference configuration interaction method (DFT/MRCI) were employed to explore the ground and low-lying electronically excited states of thiophene. Spin-orbit coupling was taken into account using an efficient, nonempirical mean-field Hamiltonian. Phosphorescence lifetimes were calculated by means of sp...

Compact fitting formulas, which contain four fitting constants, are presented for electron-impact excitation and ionization cross sections of atoms and ions. These formulas can fit experimental and theoretical cross sections remarkably well, when resonant structures are smoothed out, from threshold to high incident electron energies (< 10 keV), beyond which relativistic formulas are more approp...