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Large amplitude motions in the S1 state of formic acid /

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dc.contributor.author Beaty-Travis, Leanne M. en_US
dc.date.accessioned 2009-05-21T13:45:49Z
dc.date.available 2009-05-21T13:45:49Z
dc.date.issued 1999-05-21T13:45:49Z
dc.identifier.uri http://hdl.handle.net/10464/1299
dc.description.abstract A 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.iso eng en_US
dc.publisher Brock University en_US
dc.subject Formic acid. en_US
dc.subject Carboxylic acids. en_US
dc.subject Thermodynamics. en_US
dc.subject Energy levels (Quantum mechanics) en_US
dc.subject Fluorescence spectroscopy. en_US
dc.title Large amplitude motions in the S1 state of formic acid / en_US
dc.type Electronic Thesis or Dissertation en_US
dc.degree.name M.Sc. Chemistry en_US
dc.degree.level Masters en_US
dc.contributor.department Department of Chemistry en_US
dc.degree.discipline Faculty of Mathematics and Science en_US


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