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dc.contributor.authorBeaty-Travis, Leanne M.en_US
dc.date.accessioned2009-05-21T13:45:49Z
dc.date.available2009-05-21T13:45:49Z
dc.date.issued1999-05-21T13:45:49Z
dc.identifier.urihttp://hdl.handle.net/10464/1299
dc.description.abstractA detailed theoretical investigation of the large amplitude motions in the S, excited electronic state of formic acid (HCOOH) was done. This study focussed on the the S, «- So electronic band system of formic acid (HCOOH). The torsion and wagging large amplitude motions of the S, were considered in detail. The potential surfaces were simulated using RHF/UHF ab-initio calculations for the two electronic states. The energy levels were evaluated by the variational method using free rotor basis functions for the torsional coordinates and harmonic oscillator basis functions for the wagging coordinates. The simulated spectrum was compared to the slit-jet-cooled fluorescence excitation spectrum allowing for the assignment of several vibronic bands. A rotational analysis of certain bands predicted that the individual bands are a mixture of rotational a, b and c-type components.The electronically allowed transition results in the c-type or Franck-Condon band and the electronically forbidden, but vibronically allowed transition creates the a/b-type or Herzberg-Teller components. The inversion splitting between these two band types differs for each band. The analysis was able to predict the ratio of the a, b and c-type components of each band.en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectFormic acid.en_US
dc.subjectCarboxylic acids.en_US
dc.subjectThermodynamics.en_US
dc.subjectEnergy levels (Quantum mechanics)en_US
dc.subjectFluorescence spectroscopy.en_US
dc.titleLarge amplitude motions in the S1 state of formic acid /en_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Chemistryen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Chemistryen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US


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