We present fully quantum calculations of the rotational energy levels and spectroscopic rotational constants of the linear OCS molecule in variable size clusters of 4He. The rotational constants of OCS are found to decrease monotonically from the gas phase value as the number of helium atoms increases to N=6, after which the average constant increases to saturation at the large droplet value by N=20. The minimum is shown to indicate a transition from a molecular complex to a quantum solvated molecule, with the former characterized by floppy but near rigid behavior, while the latter is characterized by nonzero permutation exchanges and a smaller extent of rigid coupling.

Vibrational elastic, rotationally summed cross sections for electron collisions with CH4 are calculated with ab initio static-exchange interactions and using a symmetry-adapted, single-center-expansion representation for the close-coupling equations. The correlation forces are included through densityfunctional theory and via a near-Hartree-Fock self-consistent-field description of the target wave function. Integral and diff'erential cross sections are calculated over a broad range of collision energies, from the shape resonance region up to 50 eV. Comparisons with experiments and with previous calculations show that the present results indeed exhibit very good overall accord with measurements at these collision energies and describe very efhciently the electron angular distributions as given by a very broad range of measurements.

A computational study of the quantum dynamics for low-energy electrons scattered by the isolated zwitterionic species of the glycine molecule is carried out using a model interaction potential described in the main text. The macroscopic effects of water solvation on the target molecule in the electron scattering problem are described through a continuum polarizable model (CPCM) which modifies the target molecular structure. In such a way, realistic molecular orbitals depicting the glycine zwitterion in solution are used to model the electron-molecule interaction. The results of the calculations indicate the presence of five different transient negative ions (TNIs) formed at energies from the threshold and up to about 6 eV. Although no nuclear motion was explicitly considered in the ensuing decay processes, the analysis of the nodal structures and density distributions for the resonant excess electron wavefunctions over the molecular space suggests possible anionic fragmentations that produce (Gly-H)-, H-, -CO2-, and -NH3. The likely consequences of such releases into the medium are briefly discussed.

Multichannel scattering calculations are presented for the low-energy collisions of the OH+ cation and He atoms, using an ab initio evaluation of the interaction potential, which had been obtained in earlier work, and a time-independent, multichannel treatment of the quantum dynamics carried out in this study using our in-house scattering code ASPIN. Given the presence of spin-rotation coupling effects, within an essentially electrostatic formulation of the interaction forces with He atoms in the trap, the ensuing propensity rules which control the relative size of the state-changing cross sections and of the corresponding inelastic rates, also computed at the most likely temperatures in an ion trap, are presented and analysed in detail.

A dynamical study is presented for the chemical processes induced by electrons (with energies up to about 16 eV) on gaseous CF(2) (X(1)A(1) state), one of the important components of plasma etching molecular mixtures. The nuclear deformations from the C(2v) initial geometry are seen to lead to different anionic intermediates that suggest different chemical evolutions into final fragments. All nuclear motions are shown to be effective for the formation of a variety of resonances which could lead to different final fragments. The effect of the above vibrational activation of the transient anionic states initially formed at the equilibrium geometry is analyzed and discussed in detail, providing compelling evidence and physical reasons for the fragment observations given by various experiments on such plasmas.