dc.creator Peterson, Kirk A. en_US dc.creator Hill, J. Grant en_US dc.creator Shearouse, James en_US dc.creator Mitrushchenkov, Alexander en_US dc.creator Francisco, Joseph S. en_US dc.date.accessioned 2011-07-12T17:29:00Z dc.date.available 2011-07-12T17:29:00Z dc.date.issued 2011 en_US dc.identifier 2011-RI-01 en_US dc.identifier.uri http://hdl.handle.net/1811/49373 dc.description Author 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 47907 en_US dc.description.abstract Over 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.iso en en_US dc.publisher Ohio State University en_US dc.title COMPOSITE APPROACHES FOR AB INITIO SPECTROSCOPY: THE CCN, CCSb, AND HNNO RADICALS en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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