dc.creator Sioutis, Ilias en_US dc.creator Domcke, Wolfgang en_US dc.date.accessioned 2008-07-15T13:59:53Z dc.date.available 2008-07-15T13:59:53Z dc.date.issued 2008 en_US dc.identifier 2008-RJ-04 en_US dc.identifier.uri http://hdl.handle.net/1811/33594 dc.description M. A. Flory, R. W. Field and L. M. Ziurys Mol. Phys. en_US dc.description Author Institution: Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany en_US dc.description.abstract The spin-orbit-induced vibronic coupling interactions in the $^6\Sigma^+$ electronic ground state of the linear CrCN molecule are investigated, employing the microscopic (Breit-Pauli) spin-orbit (SO) coupling operator. The 6$\times$6 Hamiltonian matrix is derived in a diabatic spin-orbital electronic basis set including terms up to second order in the expansion of the molecular Hamiltonian in the bending normal coordinate. \textit{Ab initio} calculations of the potential energies of the $^6\Sigma^+$ state are performed as a function of the bending normal coordinate. The fitting of the spin degeneracy of the $^6\Sigma^+$ state via various SO coupling terms is investigated. The predicted electronic structure of the $\tilde{X}$ $^6\Sigma^+$ electronic state of CrCN shows a good agreement with the experimentally} \underline{\textbf{105}}, 585 (2007).} determined Cr-C bond length but less so for the C-N bond length. The nature of the metal-ligand bonding is also discussed. en_US dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL INVESTIGATION OF SPIN-ORBIT VIBRONIC COUPLING EFFECTS IN THE ELECTRONIC GROUND STATE OF CrCN en_US dc.type Article en_US
﻿