Vibrational Relaxation Process of Polyatomic Molecules Adsorbed in Zeolites

Vibrational autoionization in polyatomic molecules.

The vibrationally autoionizing Rydberg states of small polyatomic molecules provide a fascinating laboratory in which to study fundamental nonadiabatic processes. In this review, recent results on the vibrational mode dependence of vibrational autoionization are discussed. In general, autoionization rates depend strongly on the character of the normal mode driving the process and on the electro...

Vibrational relaxation of trapped molecules

Vibrational relaxation of trapped molecules due to collisions with cold atoms is investigated using the results of quantum-mechanical scattering calculations. Trap loss is analyzed using an exactly solvable kinetic model that includes direct collisional quenching and an indirect process of vibrational predissociation. At low atom density, the relaxation is due primarily to collisional quenchin...

Vibrational spectra of polyatomic molecules assisted by quantum thermal baths.

We assess the performance of colored-noise thermostats to generate quantum mechanical initial conditions for molecular dynamics simulations, in the context of infrared spectra of large polyatomic molecules. Comparison with centroid molecular dynamics simulations taken as reference shows that the method is accurate in predicting line shifts and band widths in the ionic cluster (NaCl)(32) and in ...

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules.

In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum nu...

Selection rules for vibrational energy loss by resonant electron impact in polyatomic molecules.