Centrifugal distortions in molecules: An ab initio approach with application to ozone
dc.contributor.author | Lohr, Lawrence L. Jr. | en_US |
dc.contributor.author | Helman, A. J. | en_US |
dc.date.accessioned | 2006-04-28T16:49:40Z | |
dc.date.available | 2006-04-28T16:49:40Z | |
dc.date.issued | 1987-06 | en_US |
dc.identifier.citation | Lohr, Lawrence L.; Helman, A. J. (1987)."Centrifugal distortions in molecules: An ab initio approach with application to ozone." Journal of Computational Chemistry 8(4): 307-312. <http://hdl.handle.net/2027.42/38275> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38275 | |
dc.description.abstract | Our procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied for the first time to an asymmetric top, namely ozone. Both single determinantal ( HF /6-31G*) and analytically fitted multiconfigurational self-consistent field surfaces were utilized. The focus of the HF /6-31G* study is upon the centrifugal distortion pathway. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment. | en_US |
dc.format.extent | 429853 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | John Wiley & Sons, Inc. | en_US |
dc.subject.other | Computational Chemistry and Molecular Modeling | en_US |
dc.subject.other | Biochemistry | en_US |
dc.title | Centrifugal distortions in molecules: An ab initio approach with application to ozone | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38275/1/540080406_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/jcc.540080406 | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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