The authors report on studies of time-resolved photoelectron spectra of intramolecular proton transfer in the ground state of chloromalonaldehyde, employing ab initio photoionization matrix elements and effective potential surfaces of reduced dimensionality, wherein the couplings of proton motion to the other molecular vibrational modes are embedded by averaging over classical trajectories. In ...

Femtosecond and nanosecond laser flash photolysis was used to determine the photophysical and photochemical processes in aqueous solutions of Fe(III) ion and 5-sulfosalicylic acid (SSA) containing the FeSSA complex and the free ligand. Excitation of the FeSSA complex in the charge transfer band (λmax = 505 nm) is followed by an ultrafast relaxation to the ground electronic state with two charac...

The biradicaloid vs. quinoidal character of the ground state of thiophene-based heterophenoquinones bearing donor or acceptor groups is investigated. Keeping the conjugation length fixed, namely, the 5,5'-bis(3,5-di-tert-butyl-4-oxo-2,5-cyclohexadiene-1-ylidene)-2,2'-dihydroxy bithiophene backbone, an opposite effect occurs depending on the donating or withdrawing nature of the substituents. Th...

In this paper the excited state proton transfer (ESPT) of isolated 3-hydroxychromone (3-HC), the prototype of the flavonols, is investigated for the first time by combined IR/UV spectroscopy in molecular beam experiments. The IR/UV investigations are performed both for the electronically excited and electronic ground state indicating a spectral overlap of transitions of the 3-HC monomer and clu...

We discuss the ground state electronic structure and magnetization properties of a series of NiFe2-x Al x O4 solid solutions (x  =  0.0, 0.4, 0.8, 1.2, 1.6, and 2.0) using magnetic Compton scattering measurements, together with parallel first-principles computations. In this way, we systematically extract the complicated cation distributions in this ferrite system as a function of x. The relati...

The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO...

Computations at the CASPT2, CBS-QB3, and B3LYP levels of theory demonstrate that -substitution of vinyl cations with π-donors switches the ground state of these ions from the familiar closedshell singlet state to a carbene-like triplet state similar to the electronic state of triplet phenyl cations. Although the parent vinyl cation is a ground-state singlet species with a very large energy gap ...

Computations at the CASPT2, CBS-QB3, and B3LYP levels of theory demonstrate that beta-substitution of vinyl cations with pi-donors switches the ground state of these ions from the familiar closed-shell singlet state to a carbene-like triplet state similar to the electronic state of triplet phenyl cations. Although the parent vinyl cation is a ground-state singlet species with a very large energ...