MOLECULAR SPECTROSCOPY IN PHYSICAL CHEMISTRY

Author: CENTENO BENIGNO SILVIA PATRICIA.
Year: 2004.
University: MÁLAGA [www.uma.es].
Place of defense: FACULTAD DE CIENCIAS.
Place of preparation: FACULTAD DE CIENCIAS.

Summary: This thesis has been studied SERS spectra of the compounds listed on silver electrodes. We analyzed on the basis of a mechanism for transfer of cargo like resonance Raman assuming that the intensities and dependence potential of the electrode are determined by the electronic properties of the molecule in its ground state and the state transfer cargo. This state originated by transfer fotoinducida of an electron from the metal to adsorbato, so that the latter kind properties should be similar to those of the radical anion of molécular. The mechanism of charge transfer has been able to explain the escalation selective bands piridazina, pyrimidine and uracilo well as their behavior with the variation of potential electrode. It has been left established that the mechanism SERS-CT is subject to the rules imas relevant selection in resonance Raman for the intensification selective vibrational bands for the governing electronic transitions derived from the mechanism of electric dipole radiation.

Author: LÓPEZ RAMÍREZ M. ROSA.
Year: 2004.
University: MÁLAGA [www.uma.es].
Place of defense: FACULTAD DE CIENCIAS.
Place of preparation: FACULTAD DE CIENCIAS.

Summary: The main purpose was to detect the presence of charge transfer processes in the mechanism of SERS intensification of the phenomenon in a series of monocarboxylic acids derived from benzene and alfa-aminoácidos related. Were obtained the following conclusions: 1 .- All molecules studied adsorb on the metal as anion through the carboxylate group, and in the case of amino acids also through the amino group. 2 .- By comparing the intensities SERS-CT theoretical obtained from the equation Peticolas with experimental, has been demonstrated in all cases the presence of porcesos resonant charge transfer between the metal and adsorbato who are responsible for selective enhancement of the bands SERS observed expetrimentalmente. 3 .- All systems studied support two negative charges in the state excited transfer carga.Este is a result novel as in the case of adsorbatos neutral previously studied such as pyridine, and the like, is the spice monoamiónica which is involved in the process SERS-CT. 4 .- The differences between the. Energy ab initio delos states key species involved in the process CT in the case of anions derived from acids and amino acids (DE (SD) = 5-6 EV) are higher than in the case of adsorbatos neutral (1.5- 2 eV). 5 .- In all the chaos CT features were detectadoi potential more positive than in the case priridina, as befits that the charge transfer is more farorecida in carboxilatos in pyridine. 6 .- The burden transferred from the metal to adsorbato is housed in the aromatic ring and gangs more intensified correspond to fundamenatales totally symmetrical, particularly on the 8th.

Author: GONZALEZ SANCHEZ MARIA DOLORES.
Year: 2004.
University: SALAMANCA [www.usal.es].
Place of defense: FACULTAD DE CIENCIAS QUIMICAS.
Place of preparation: FACULTAD DE QUIMICAS.

Summary: The state of transition from a chemical reaction, traditionally considered a fictitious entity, can now accessed experimentally in the temporary domain spectroscopy laser femtosegundos and in the frequency domain by spectroscopy fotoeliminación electronic anion (photodetachment). In this thesis considers the simulation of the latter type of experiments using ab initio calculations of propagating wave packets, subsequent to absorb photons of 213 nm by the anion, and several states triplete singlet system FOH. It was thus an excellent reproduction of the spectrum and a prediction of many unresolved resonances in the experiment.

Author: CABRAL IRAMAIA JORGE.
Year: 2005.
University: BURGOS [www.ubu.es].
Place of defense: FACULTAD DE CIENCIAS.
Place of preparation: FACULTAD DE HUMANIDADES Y EDUCACIÓN.

Summary: The objective of this work is to investigate the possibilities of the teaching of Quantum Mechanics (MQ) in the Secondary Schools in anticipation of the Copenhagen interpretation / Bohr, which is the most used in academic circles, with emphasis pragmatic, there is a consensus around its philosophical foundation. It has been made a literature review proposals and initiatives on education topics of Modern and Contemporary Physics (FMC) as different perspectives and methodologies. This review has resulted main dial fundamental differences between the proposals and initiatives, primarily in regard to the role of Modern Physics in teaching FMC, as some proposals argue that teaching must be made without reference FC and others used to it. A description has been made on major interpretations of the MQ, justified the choice of this work, by the interpretation of copenhague / Bohr. Pilot component of this work has been done in two Secondary Schools closed in the city of Cuiaba, Brazil, with the participation of about 150 students, which have been given content on the fundamental concepts of MQ in interpreting copenhague (non-determinism no causality, probabilistic interpretation, uncertainty and complementarity duality), but in one of the schools, this happened after being impinged "wave" in the perspective in the teaching of classical physics, and in another school before this topical. The instruments used in the assessment of student learning were written tests with questions objective and discursive, concept maps and semistructured interviews clinics. The data obtained were analyzed by means of scales attitudes, analysis fenomenográfico and interpertación of conceptual maps. The results have indicated that the students had no difficulty in learning concepts quantum even though these are more complex learning classical notions. They were also identified some forms of abstraction meaning with regard to the concepts of complementarity and no-determismo that can fornecer means for apprentices built a significant learning the basic concepts of MQ. It has been observed that, allied to the variety of methodological proposals insertion FMC in teaching High School and the diversity epistemological positions on the relationship between FC and FMC, the students also capture the meanings of the concepts of quantum varied.