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Ab initio synthesis of the ozone ultraviolet continuum
dc.contributor.authorLohr, Lawrence L. Jr.en_US
dc.contributor.authorHelman, A. J.en_US
dc.date.accessioned2010-05-06T20:50:55Z
dc.date.available2010-05-06T20:50:55Z
dc.date.issued1987-05-15en_US
dc.identifier.citationLohr, Lawrence L.; Helman, A. J. (1987). "Ab initio synthesis of the ozone ultraviolet continuum." The Journal of Chemical Physics 86(10): 5329-5336. <http://hdl.handle.net/2027.42/69598>en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/69598
dc.description.abstractPotential energy surfaces for the ground and excited electronic states responsible for the Hartley continuum of ozone are used to obtain quadratic, cubic, and quartic force constants. Vibrational dependence of rotational constants to sixth order is calculated by perturbation theory. The spectroscopic constants enable computation of rovibronic energy levels. Overlap of ground state and excited state perturbed vibrational wave functions yield Franck–Condon factors. Electric dipole allowed rovibronic transitions are generated under the Ir representation. The entire set of results generate the ultraviolet absorption spectrum. It is shown that inclusion of anharmonic terms in the vibrational Hamiltonian has a small effect upon the final spectrum, whereas rotational broadening plays a greater role in achieving agreement with experiment.en_US
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dc.publisherThe American Institute of Physicsen_US
dc.rights© The American Institute of Physicsen_US
dc.titleAb initio synthesis of the ozone ultraviolet continuumen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationumDepartment of Chemistry, University of Michigan, Ann Arbor, Michigan 48109en_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/69598/2/JCPSA6-86-10-5329-1.pdf
dc.identifier.doi10.1063/1.452558en_US
dc.identifier.sourceThe Journal of Chemical Physicsen_US
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dc.owningcollnamePhysics, Department of


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