Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/3541
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dc.contributor.authorTaylor, C. M-
dc.contributor.authorChaudhuri, R. K-
dc.contributor.authorFreed, K. F-
dc.date.accessioned2008-09-10T15:31:57Z-
dc.date.available2008-09-10T15:31:57Z-
dc.date.issued2005-01-
dc.identifier.citationJournal of Chemical Physics, Vol. 122, No. 4, pp. 0044317en
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/2248/3541-
dc.description.abstractEffective valence shell Hamiltonian H/supv calculations are used to map out three-dimensional potential energy surfaces for the 12 lowest electronic states of the CaOH radical. Excitation energies and spectroscopic constants are compared with experiment and prior computations where available, but many previously unavailable data are provided, including excited state dipole moments and oscillator strengths. Particular attention is paid to clarify the nature of nonlinear and quasilinear excited states, Renner-Teller couplings, and state mixings. The F/sup2 and G/sup2 (6 2/supA and 8 2/supA’ ) states are both found to possess nonlinear local minima, due to an avoided crossing. Attention is also focused on the characteristics of basis sets necessary in high-accuracy calculations for the CaOH radical.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urihttp://dx.doi.org/10.1063/1.1834511en
dc.subjectFree Radicalsen
dc.subjectPotential Energy Surfacesen
dc.subjectExcited Statesen
dc.subjectMolecular Momentsen
dc.subjectOscillator Strengthsen
dc.subjectVibronic Statesen
dc.subjectMolecular Electronic Statesen
dc.subjectCalcium Compoundsen
dc.subjectMolecular Configurationsen
dc.subjectEnergy Level Crossingen
dc.subjectGround Statesen
dc.titleElectronic structure of the calcium monohydroxide radicalen
dc.typeArticleen
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