MOVING CARGO, DISSOCIATION AND VIBRATIONAL EXCITATION IN MOLECULE ION COLLISIONS. STUDY THEORY COLLISION ION H2Author:
FERNANDEZ MENCHERO LUIS.
Year:
2005.
University:
AUTÓNOMA DE MADRID [
www.uam.es].
Place of defense: FACULTAD DE CIENCIAS.
Place of preparation: FACULTAD DE CIENCIAS, UAM.
Summary: In this dissertation gives a detailed theoretical study of the effects vibrónicos in collisions ión-molécula, applying it to study two systems in particular: H + + H2, and N5 + + H2.Del H + + H2 is a development close-coupling vibrónico introducing a complete vibrational, states both tied as the continued decoupling. This system is studied dynamically in quantum regime, applying the IOSA rotational alignment, and semiclásico through iconal.La wealth method of treatment makes it possible to cover a very wide range of energies of impact between 20 eV / amu and 10 keV / amu.La greatest difficulty of the system H + + H2 is the presence of a conical intersection between the first two potential energy surfaces. For its treatment has developed a method of regularización.En the case of collision N5 + + H2 introducing a large quantity of electronic states at the grass roots, because both processes simple catch (SEC) as a dual capture autoionizante (ADC ) are relevant, which makes a treatment vibrónico completely unworkable, then this system is treated in terms of the sudden approximation in the range of vibrational energy of impact that it is applicable, between 0.1 and 10 keV / amu.Este system is additional difficulties the present states of interest in the collision above the ionization limit, which required a technical bloque-diagonalización order to be obtained their wave functions through a variational calculations. Besides the potential energy surfaces presented succession of crosses avoided Straits, which has implemented a technique for monitoring signs and diabatización.Por finally showing results of the effective sections calculated for each reaction compared with the experimental data and previous calculations present in the literature. Thanks to treatment vibrónico may be given for the first time results of sections effective disociativas and spectra of dissociation.
