Quantum chemical calculations of CF(3)Br and the CF(3) radical are performed using density functional theory (DFT) and time-dependent DFT (TDDFT). Molecular structures, vibrational frequencies, dipole moment, bond dissociation energy, and vertical excitation energies of CF(3)Br are calculated and compared with available experimental results. The performance of six hybrid and five hybrid meta fu...

The photodissociation spectroscopy and dynamics of the HNCN free radical have been investigated by fast beam photofragment translational spectroscopy. Predissociative transitions for both the B̃ 2A8←X̃ A9 band and a higher-energy band system assigned to the C̃ 2A9←X̃ A9 band were observed. Photofragment mass distributions indicate that N2 loss is the primary dissociation pathway. Translational ener...

The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that...

The multiphoton ionization of H2 has been studied using laser pulses of 266 nm wavelength, 250 fs duration, and 5x10(13) W/cm(2) peak intensity. Dissociation of H2(+) via one-photon absorption proceeds through two channels with markedly different proton angular distributions. The lower-energy channel (2.6 eV kinetic energy release) is produced in the bond softening mechanism, which generates pa...

We report the dispersed fluorescence spectra of the linear and the previously well-studied T-shaped isomers of Ar–I2 following B←X optical excitation for vpump516– 26, below the I2 dissociation limit. The linear isomer has a continuum excitation spectrum. For excitation at the highest pumping energy (vpump526), the product vibrational state distribution is nearly identical to that observed for ...

We report a joint experimental-theoretical study of the predissociation dynamics of the water trimer following excitation of the hydrogen bonded OH-stretch fundamental. The bond dissociation energy (D0) for the (H2O)3 → H2O + (H2O)2 dissociation channel is determined from fitting the speed distributions of selected rovibrational states of the water monomer fragment using velocity map imaging. T...

The experiments presented in this work use H-atom high-n Rydberg time-of-flight spectroscopy to measure the H-atom velocity distribution from oneand multiple-photon dissociation processes in acrolein following excitation at 193 nm. The one-photon H-atom signal is dominated by primary C–H bond fission in acrolein. We compare some of the qualitative features of the recoil translational energy dis...

Antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. Flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. Chrysin-6-C-fucopyranoside and chrysin-3-malonyl-6-C-fucopyranoside are mono C-glycosyl derivativ...