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dc.creatorLesiak, Annie L.en_US
dc.creatorHorvath, Samanthaen_US
dc.creatorMcCoy, Anne B.en_US
dc.date.accessioned2010-07-12T13:49:23Z
dc.date.available2010-07-12T13:49:23Z
dc.date.issued2010en_US
dc.identifier2010-RB-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/46055
dc.descriptionAuthor Institution: Department of Chemistry, The Ohio State University, Columbus, OH 43210en_US
dc.description.abstractInfrared spectroscopy is a powerful tool for studying molecular structure as changes in the frequency and intensity of infrared transitions provide a way to probe environment effects on molecular systems. In this study we investigate how the frequency and intensity of the C=O stretch vibration of formaldehyde and glycine change upon the introduction of alkali metal cations. Specifically we focus on the complexes of Li$^+$, Na$^+$, and K$^+$ with H$_2$CO and NH$_2$CH$_2$COOH. There is evidence of small changes in the harmonic C=O stretch frequency; however, the changes in intensity are much larger. For example the intensity of the C=O stretch in H$_2$CO--Li$^+$ is twice that in bare H$_2$CO. The ultimate goal of this work is to determine how the sensitivity of the C=O stretch vibration is affected by the particular alkali metal cation as well as the geometry of the complex. All calculations in this study were performed using Gaussian03 at the MP2/6-311G$^*$ level of theory/basis set.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleEXAMINATION OF H$_2$CO--X$^+$ AND NH$_2$CH$_2$COOH--X$^+$ COMPLEXES [X$^+$ = Li$^+$, Na$^+$, K$^+$] USING ELECTRONIC STRUCTURE THEORYen_US
dc.typeArticleen_US


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