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Identifier uch.chemistry.msc//2002filippou
Title Θεωρητική μελέτη από πρώτες αρχές της φωτοδιάσπασης του συμπλόκου Sr+CO
Alternative Title Theotetical study from basic principles of the photofragmentation pf the complex Sr+CO
Creator Filippou, Erofili
Abstract The mass selected photodissociation spectra accompanied with electronic and nuclear quantum mechanical calculations demonstrate the existence of a bistable Sr+CO complex with strontium either bonded to the carbon-end or to the oxygen-end of CO. The main feature of the spectrum is a low intensity shoulder which covers an energy range up to dissociation and it is attributed to bend excitations of the O-bonded isomer. To elucidate the characteristic spectra of Sr+CO we have carried out electronic configuration interaction calculations for all states involved in the photofragmentation spectroscopy. The ab initio points are fitted by B-splines to produce analytical representations of the potential energy surfaces, which are then used to solve the time dependent Scrφdinger equation and to simulate the vibrational spectra in the pertinent electronic states. The comparison of the theoretical and experimental results demonstrate the existence of a bistable species with two linear isomers Key words: comlex, photodissociation, photofragmentation, ab initio calculations, Sr+CO, spectrum, configuration interaction, spectroscopy, potential energy surfaces, B-splines, time dependent Scrφdinger equation, minimum energy path, strontium, metal cations, MRCI, Multi Reference Configuration Interaction.
Issue date 2002-11-01
Date available 2002-11-25
Collection   School/Department--School of Sciences and Engineering--Department of Chemistry--Post-graduate theses
  Type of Work--Post-graduate theses
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