Converged quantum mechanical vibrational-rotational partition functions and free energies are calculated using realistic potential energy surfaces for several chalcogen dihydrides (H20, D20, H 2S, H2Se) over a wide range of temperatures (600-4000 K). We employ an adaptively optimized Monte Carlo integration scheme for computing vibrational-rotational partition functions by the Fourier path-inte...

Optical pulses at THz and mid-infrared frequencies tuned to specific vibrational resonances modulate the lattice along chosen normal mode coordinates. In this way, solids can be switched between competing electronic phases and new states are created. Here, we use vibrational modulation to make electronic interactions (Hubbard-U) in Mott-insulator time dependent. Mid-infrared optical pulses exci...

Cross sections at low energies for vibrationally elastic and inelastic scattering, as well as electron attachment to SF6, have been calculated using a multichannel effective range theory ERT with complex boundary conditions. The most active vibrational modes, the totally symmetric mode 1 and the infrared active mode 3, have been included in the calculation. The ERT parameters were fitted to rep...

We study analytically the Full Counting Statistics of the charge transport through a nanosystem consisting of a few electronic levels weakly coupled to a discrete vibrational mode. In the limit of large transport voltage bias the cumulant generating function can be evaluated explicitly based solely on the intuitive physical arguments and classical master equation description of the vibration mo...

The dynamics of lateral manipulation for cobalt/Cu(111) has been investigated combining the model of vibrational heating and first-principles density functional calculations. The frustrated translational mode responsible for lateral excitation is identified as a vibrational resonance involving a concerted motion between the adatom and surface phonons. The calculated frequency shows good agreeme...

Vibrational energy transfer from the first excited state 2252 cm−1 of the C–D stretch of deuterated chloroform DCCl3 to the 0-1 transition 2155 cm−1 of the CN stretch of phenyl selenocyanate C6H5SeCN in their 1:1 liquid mixture was observed with a pump/probe two-color two dimensional infrared spectroscopic technique. The mode-specific energy transfer can occur mainly because of the long vibrati...

Diabatic ordering of the normal model of a reaction complex along the reaction path has several advantages with regard to adiabatic ordering. The method is based on rotations of the vibrational normal modes at one point, s, of the reaction path to maximize overlap with the vibrational modes at a neighboring point. Global rotations precede the rotations of degenerate modes so that changes in the...

We propose here a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. From this we derive the lifetime of a vibrational mode in terms of moments of the power spectrum of the Liouvillian as projected onto the relevant subspace of phase space. In practical terms, the moments are evaluated as...