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dc.creatorHirano, Tsuneoen_US
dc.creatorOkuda, Reien_US
dc.creatorNagashima, Umpeien_US
dc.date.accessioned2008-01-11T21:48:44Z
dc.date.available2008-01-11T21:48:44Z
dc.date.issued2005en_US
dc.identifier2005-RJ-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/30487
dc.description{See for example: S.P. Beaton, K.M. Evenson, T. Nelis, and J.M. Brown, \textit{J. Chem. Phys{ P. M. Sheridan, M. A. Flory, and L. M. Ziurys, \textit{J. Chem. Physen_US
dc.descriptionAuthor Institution: Grid Technology Research Center, Institute of Advanced Industrial; Science and Technology, 6-9-3 Ueno, Taito-ku, Tokyo 110-0015, Japanen_US
dc.description.abstractWe have been investigating the method to predict spectroscopic constants of metal-containing radicals, such as MgNC, MgCN, FeNC, FeCN, FeC, FeN, and CoCO, \textit{etc}., accurately enough for molecular spectroscopy by highly-correlated \textit{ab initio} quantum chemical calculations. In this paper, we focus on the Co containing radicals, CoH and CoCN. The simplest Co containing molecule, CoH, has already been studied extensively.}., \textbf{89}, 4446-4448 (1988); R. S. Ram, P. F. Bernath, and S. P. Davis, \textit{J. Mol. Spectrosc.}, \textbf{173}, 158-176 (1995); D.P. Chong, S.R. Langhoff, C.W. Bauschlicher, Jr., S.P. Walch, and H. Partridge, \textit{J. Chem. Phys}., \textbf{85}, 2850-2860 (1986); M. Freindorf, C. M. Marian, and B. A. Hess, \textit{J. Chem. Phys}., \textbf{99}, 1215-1223 (1993).} However, not only experimentally but also theoretically obtained spectroscopic constants of CoH vary widely, and hence the spectroscopic constants of CoH have not conclusively been determined yet. After examining many methods carefully, we found that the size-consistent method and the separation of nearly-degenerate excited states are necessary to describe the electronic states of CoH. In addition, we found that the present available basis sets are not sufficient to describe such specific electronic states of CoH accurately. For CoCN, again a too short CN bond length, $r_{0}$(CN) = 1.1313(10) {\AA}, has been determined for the $\tilde{X}\,^{3}\Phi_{\Omega = 4}$.}., \textbf{121}, 8360-8368 (2004).} Our predicted $r_{e}$(CN) for the $\tilde{X}\,^{3}\Phi_{i}$ at the MR-SDCI+Q+Relativistic-correction level is 1.171 {\AA}, which falls in the normal range of distance established for many CN-containing molecules.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleSPECTROSCOPIC CONSTANTS OF Co-CONTAINING RADICALS PREDICTED BY HIGHLY ACCURATE AB INITIO QUANTUM CHEMICAL CALCULATIONSen_US
dc.typearticleen_US


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