We explore the mechanism for the long-lived quantum coherence by considering the discrete phonon modes: these vibrational modes effectively weaken the exciton-environment interaction, due to the new composite (polaron) formed by excitons and vibrons. This subsequently demonstrates the role of vibrational coherence which greatly contributes to long-lived feature of the excitonic coherence that h...

Isomerization between the cis and trans conformers of the S(1) state of acetylene is studied using a reduced dimension discrete variable representation (DVR) calculation. Existing DVR techniques are combined with a high accuracy potential energy surface and a kinetic energy operator derived from FG theory to yield an effective but simple Hamiltonian for treating large amplitude motions. The spe...

Although nuclear energy-density functionals are determined primarily by fitting to ground-state properties, they are often applied in nuclear astrophysics to excited states, usually through the quasiparticle random-phase approximation (QRPA). Here we test the Skyrme functionals SkM∗ and SLy4 along with the self-consistent QRPA by calculating properties of low-lying vibrational states in a large...

The aim of the study was to explore the limits of ab initio methods towards the description of excited vibrational levels up to the dissociation limit for molecules having more than two electrons. To this end a high level ab initio potential energy function was constructed for the four-electron LiH molecule in order to accurately predict a complete set of bound vibrational levels corresponding ...

Accurate, experimental rotational-vibrational energy levels determined via the MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm and published recently for the symmetric-top (14)NH3 molecule in J. Quant. Spectrosc. Radiat. Transfer, 2015, 116, 117-130 are analyzed to unravel the promoting and inhibiting effects of vibrations and rotations on the tunneling splittings of the...

Benzene dimer (Bz2) is one of the most fundamental molecular systems and shows intriguing properties attributed to aromaticaromatic weak interactions. The structure of Bz2 in the ground electronic state (S0) has been extensively studied experimentally and theoretically. Several experimental studies on Bz2 such as the molecular-beam electric deflection 1(b)] and Raman-UV double resonance and UV-...

A study of the OH + SO → H + SO2 reaction using a quasi-classical trajectory method is presented with the aim of investigating the role of the ro-vibrational energy of the reactants in the reactivity. The calculations were carried out using a previously reported global potential energy surface for HSO2((2)A). Different initial conditions with one and both reactants ro-vibrationally excited were...

Enantioenriched square-pyramidal oxo- and sulfidorhenium(v) complexes have been prepared and their stereochemistry studied by vibrational circular dichroism (VCD) spectroscopy.

in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated b...

Periodic density functional theory (DFT) has been used to study the coadsorption of hydrogen and benzene on Pd(111). The most stable coverages are predicted by constructing the thermodynamic phase diagram as a function of gas-phase temperature and pressure. The common approximation that neglects vibrational contributions to the surface Gibbs free energy, using the PW91 functional, is compared t...