A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A 2B2, is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental...

In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single-molecule junctions, and they can provide a similar means of identification. We present a method to efficiently calculate these excitation lines in weakly coup...

Collisions of oxygen or nitrogen molecules with laser-excitated high vibrational levels of O ) produce a longer lived excited state, whose resonant multiphoton ionization (REMPI) spectrum cannot be assigned to any known singlet or triplet system [1]. We attribute the lower state of this new transition to the predicted [2,3] but previously unobserved valence state of O . The regular sequence of ...

We present a crossed beam study of the title reaction over the collision energy range from 0.47 to 1.20 eV, over which the dynamics of particle transfer are direct. The data include vibrational state populations and vibrational-state dependent angular distributions. Over the entire collision energy range, the product vibrational state distributions are inverted, and the extent of that inversion...

We report vibrational information of both the first electronically excited state and the ground cationic state of jet-cooled triphenylene via the techniques of resonantly enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. The first excited electronic state S1 of the neutral molecule is of A1' symmetry and is therefore electric dipole forbidden in ...

A new quartic force field for the SO2 C̃ B2 state has been derived, based on high resolution data from SO2 and S O2. Included are eight b2 symmetry vibrational levels of S O2 reported in the first paper of this series [G. B. Park, et al., J. Chem. Phys. 144, 144311 (2016)]. Many of the experimental observables not included in the fit, such as the Franck-Condon intensities and the Coriolis-pertur...

Quasiclassical, direct dynamics trajectories, calculated at the B3LYP/6-31G** level of the theory, have been used to study the energy transfer dynamics and collision-induced dissociation ~CID! of formaldehyde cation in collisions with Ne. Effects of varying collision energy were probed for ground state H2CO , and H2CO 1 with excitation in three different vibrational modes: n6 1 ~in-plane CH2 ro...

Ionization of neutral D2 molecules by a short and intense pump laser pulse may create a vibrational wave packet on the lowest (1sσ+ g ) adiabatic potential curve of the D 2 molecular ion. We investigate the possibility of manipulating the bound motion, dissociation, and vibrational– state composition of such nuclear wave packets with ultra–short (6 fs) intense (1× 1014 W/cm2) near infrared (800...

the hydrogen abstraction reaction of oh radical with ch3ch2ocf2chf2 (hfe-374pc2) is investigated theoretically by semi-classical transition state theory. the stationary points on the potential energy surface of the reaction are located by using kmlyp density functional method along with 6-311++g(d,p) basis set. vibrational anharmonicity coefficients, xij, required for semi-classical transition ...

Resonant vibrational and rotation–vibration excitation cross sections for electron–CO scattering are calculated in the 0–10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occurs via the 2 shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of intern...