Hybrid variational–perturbation method for calculating ro-vibrational energy levels of polyatomic molecules

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...

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

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 ...

Investigation of intramolecular vibrational energy flow in polyatomic molecules by the femtosecond pump-probe technique

The present studies are devoted to the investigation of the intramolecular vibrational energy redistribution (IVR), the processes of transfer of energy from some initially excited vibrational state to other nearly isoenergetic states. IVR with a great variety of redistribution scenarios and the corresponding timescales is one of the most important primary processes for chemical kinetics. In the...

Triatom, Select and Rotlev - for the Calculation of the Ro-vibrational Levels of Triatomic Molecules

Title ofprogram: TRIATOM Method of solution A basis is constructed as a product of radial (either Morse Catalogue number: AALO oscillator-like or spherical oscillator) functions and associated Legendre polynomials for the bending coordinate, with rotaProgram obtainable from: CPC Program Library, Queen’s Unition matrices carrying the rotational motion. A secular matrix versity of Belfast, N. Ire...