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dc.creatorPeterson, Kirk A.en_US
dc.creatorHill, J. Granten_US
dc.creatorShearouse, Jamesen_US
dc.creatorMitrushchenkov, Alexanderen_US
dc.creatorFrancisco, Joseph S.en_US
dc.date.accessioned2011-07-12T17:29:00Z
dc.date.available2011-07-12T17:29:00Z
dc.date.issued2011en_US
dc.identifier2011-RI-01en_US
dc.identifier.urihttp://hdl.handle.net/1811/49373
dc.descriptionAuthor Institution: Department of Chemistry, Washington State University, Pullman, WA 99164; Laboratoire de Modelisation et Simulation Multi Echelle, Universite Paris-Est Marne-la-Vallee, 77454 Marne la Vallee, Cedex 2, France; Department of Chemistry, Purdue University, West Lafayette, IN 47907en_US
dc.description.abstractOver the last several years, composite methods have found great utility in the area of accurate ab initio thermochemistry. Utilizing highly correlated wavefunction-based methods such as CCSD(T) in conjunction with basis set extrapolations and corrections due to relativistic effects, core electron correlation, etc., accuracies approaching 1 kJ/mol have been possible in some cases. In the present work a similar methodology, including the use of explicitly correlated F12 methods and the inclusion of spin-orbit coupling, has been employed for the near-equilibrium potential energy surfaces of the $^2\Pi$ ground states of CCN and CCSb. A detailed analysis of the anharmonic vibrational spectra calculated from these surfaces and the Renner-Teller effect in these molecules will be discussed. The vibrational spectrum of the HNNO radical is found to be a challenging case for ab initio methods due to strong higher level electron correlation effects. nderline{\textbf{134}}, 084308 (2011).}en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleCOMPOSITE APPROACHES FOR AB INITIO SPECTROSCOPY: THE CCN, CCSb, AND HNNO RADICALSen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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