Electronic structures of azaindole were studied using symmetry-adapted cluster configuration interaction theory utilizing Dunning's cc-pVTZ basis set augmented with appropriate Rydberg spd functions on carbon and nitrogen atoms. The results obtained in the present study show good agreement with the available experimental values. Importantly, and contrary to previous theoretical studies, the exc...

A new model for calculating nuclear level densities is investigated. The single-nucleon spectra are calculated in a relativistic mean-field model with energy-dependent effective mass, which yields a realistic density of single-particle states at the Fermi energy. These microscopic single-nucleon states are used in a fast combinatorial algorithm for calculating the non-collective excitations of ...

A flexible scheme for decomposing the vibrational density of states in terms of the pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular, localized modes, can be conveniently examined in terms of the correlation between the vibration at a gi...

Dynamical calculations are performed on an ab initio potential energy surface for KCN. Approximate variational solutions of the vibrational Eckart hamihonian are presented for several states. Fundamental vibrations are found to lie at 302.7 cm -1 and 119.7 cm -1. An effective rotational hamihonian is solved for several vibrational states allowing vibrational assignments to be made to the observ...

A combination of time-resolved vibrational spectroscopy and density functional theory techniques have been applied to study the vibrational energy relaxation dynamics of the Re(4,4'-dicyano-2,2'-bipyridine)(CO)3Cl (Re(CO)3Cl) catalyst for CO2 to CO conversion bound to gold surfaces. The kinetics of vibrational relaxation exhibits a biexponential decay including an ultrafast initial relaxation a...

the hydrogen abstraction reaction by oh radical from ch2brch2br (r1) and ch₃chbr2 (r2) is investigated theoretically by semi-classical transition state theory. the stationary points for both reactions are located by using ωb97x-d and kmlyp density functional methods along with cc-pvtz basis. single-point energy calculations are performed at the qcisd(t) and ccsd(t) levels of theory with differe...

We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H20, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated usinn the fast Fourier transform Sorbie-Handy method. Overall, encouraging agreement with the quantum variational results...

Fully relativistic four-component electronic structure ab initio calculations including neutral current corrections are reported for a number of small chiral molecules that are of interest in the experimental search for differences in the vibrational spectra of the two enantiomers of handed molecules. The largest vibrational energy differences, of the order 0.2 Hz, are found in chiral methane d...

the kinetics and mechanism of the reaction of 5-nitro-1h-benzo[d] imidazole to produce 6-nitro-1h-benzo[d] imidazole was studied by employing hybrid meta-density functional theory. mpwblk/6-31+g** level calculations were carried out to obtain energies and optimize the geometries of all stationary points along the pes, and determine the harmonic vibrational frequencies. two transition states (ts...