In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

Copyright and Moral Rights for the articles on this site are retained by the individual authors and/or other copyright owners. For more information on Open Research Online's data policy on reuse of materials please consult the policies page. We propose schemes of controlled-Z and controlled-NOT gates with ultracold neutral atoms based on deterministic phase accumulation during double adiabatic ...

The importance of substrate-mediated adsorbate-adsorbate interactions on electronic states has been demonstrated for Au dimers on NiAl(110) with a scanning tunneling microscope and density functional calculations. An unoccupied resonance observed in single Au atoms splits into a doublet in Au dimers. The energy splitting depends inversely on the distance between the two adatoms, revealing the r...

A theoretical study of the resonance optical response of assemblies of oriented short (as compared to an optical wavelength) linear Frenkel chains is carried out. Despite the fact that the energy spectrum of a single chain is composed of the bands of Frenkel exciton states, a two-level model is used to describe the optical response of a single linear chain. We account for only the (on-resonance...

The photodissociation dynamics of allyl bromide was investigated at 234, 265, and 267 nm. A two-dimensional photofragment ion velocity imaging technique coupled with a [2+1] resonance-enhanced multiphoton ionization scheme was utilized to obtain the angular and translational energy distributions of the nascent Br* (2P1/2) and Br (2P3/2) atoms. The Br fragments show a bimodal translational energ...

A peculiar property of complex scattering potentials is the appearance of spectral singularities. These are energy eigenvalues for certain scattering states that similarly to resonance states have infinite reflection and transmission coefficients. This property reveals an interesting resonance effect with possible applications in waveguide physics. We study the spectral singularities of a compl...

Intense, 100 fs laser pulses at 3.2 and 3.6 μm are used to generate, by multiphoton ionization, broadband wave packets with up to 400 eV of kinetic energy and charge states up to Xe(+6). The multiple ionization pathways are well described by a white electron wave packet and field-free inelastic cross sections, averaged over the intensity-dependent energy distribution for (e, ne) electron impact...

We measure radio-frequency spectra for a two-component mixture of a 6Li atomic Fermi gas in a quasi-two-dimensional regime with the Fermi energy comparable to the energy level spacing in the tightly confining potential. Near the Feshbach resonance, we find that the observed resonances do not correspond to transitions between confinement-induced dimers. The spectral shifts can be fit by assuming...

UV resonance Raman scattering is uniquely sensitive to the molecular electronic structure as well as intermolecular interactions. To better understand the relationship between electronic structure and resonance Raman cross section, we carried out combined experimental and theoretical studies of neutral tyrosine and the tyrosinate anion. We studied the Raman cross sections of four vibrational mo...