Quasi-classical trajectories have been integrated to study the vibrational relaxation of the O + NO(v) process as a function of the initial vibrational quantum number for T = 298 K, 1500 K, and 3000 K. Two reliable potential energy surfaces have been employed for the A' and A'' doublet states of NO2. The calculated vibrational relaxation rate constants show a nearly v-independent behavior at ro...

The competition between vibrational and electronic predissociations of the ArI2(B) van der Waals complex has been studied using several dynamical computational methods: exact quantum wave-packet propagation, time-dependent golden rule, and quasiclassical trajectory with quantum jumps model. Five electronic states are considered using recent three-dimensional coupled surfaces obtained with a per...

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...

Relations between the frequency map of a generic Hamiltonian model, describing the vibrational dynamics of the LiNC/LiCN molecular system, and its chaotic behavior are discussed. The scaling structure of the local frequency map is studied based on the multifractal analysis. This approach allows different behaviors to be recognized as well as to study the evolution of the molecular system at dif...

Resonant vibrational excitation cross sections and the corresponding rate coefficients for electron–N2 collisions occurring through the N − 2 (X 2 g) resonant state are reviewed. New calculations are performed using accurate potential energy curves for the N2 electronic ground state, taken from the literature, and for the N2 resonant state, obtained from R-matrix calculations. The calculations ...