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Utilization of overlay and AB initio force fields in the construction of empirical potential energy functions for conjugated molecules

dc.contributor.authorPietila, L. -O.en_US
dc.contributor.authorMannfors, Beriten_US
dc.contributor.authorPalmo, K.en_US
dc.date.accessioned2006-04-10T13:49:43Z
dc.date.available2006-04-10T13:49:43Z
dc.date.issued1990-03en_US
dc.identifier.citationPietila, L. -O., Mannfors, B., Palmo, K. (1990/03)."Utilization of overlay and AB initio force fields in the construction of empirical potential energy functions for conjugated molecules." Journal of Molecular Structure 218(): 315-320. <http://hdl.handle.net/2027.42/28713>en_US
dc.identifier.urihttp://www.sciencedirect.com/science/article/B6TGS-44K8571-5V/2/eebede844f781cbd9601dbabae032ccaen_US
dc.identifier.urihttps://hdl.handle.net/2027.42/28713
dc.description.abstractThe optimization of the parameters in the molecular mechanics method is discussed. The utilization of spectroscopic force fields is described, and the advantages of utilizing molecular symmetry in the optimization of the parameters on the vibrational frequencies are stressed. The development of the potential functions for the benzene ring and for the vinyl group is briefly described, and the the application of these functions to calculate the geometry of the styrene molecule is discussed.en_US
dc.format.extent415917 bytes
dc.format.extent3118 bytes
dc.format.mimetypeapplication/pdf
dc.format.mimetypetext/plain
dc.language.isoen_US
dc.publisherElsevieren_US
dc.titleUtilization of overlay and AB initio force fields in the construction of empirical potential energy functions for conjugated moleculesen_US
dc.typeArticleen_US
dc.rights.robotsIndexNoFollowen_US
dc.subject.hlbsecondlevelMaterials Science and Engineeringen_US
dc.subject.hlbsecondlevelChemistryen_US
dc.subject.hlbsecondlevelChemical Engineeringen_US
dc.subject.hlbtoplevelScienceen_US
dc.subject.hlbtoplevelEngineeringen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumUniversity of Michigan, Institute of Science and Technology, 2200 Bonistell Blvd Ann Arbor, Michigan 48109, USA.en_US
dc.contributor.affiliationotherUniversity of Helsinki, Department of Physics, Accelerator Laboratory, Siltavuorenpenger 20M, SF-00170 Helsinki, Finland.en_US
dc.contributor.affiliationotherUniversity of Helsinki, Department of Physics, Accelerator Laboratory, Siltavuorenpenger 20M, SF-00170 Helsinki, Finland.en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/28713/1/0000534.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1016/0022-2860(90)80286-Sen_US
dc.identifier.sourceJournal of Molecular Structureen_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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