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Ab initio study of the charge-transfer complex of xenon and dicarbon

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Breidung,  J.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  W.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Breidung, J., & Thiel, W. (2002). Ab initio study of the charge-transfer complex of xenon and dicarbon. Journal of Molecular Spectroscopy, 216(2), 424-427. doi:10.1006/jmsp.2002.8674.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-996B-B
Abstract
Correlated ab initio calculations with large basis sets are reported for C2Xe. The complex has a linear structure and a considerable dipole moment due to charge transfer from xenon to dicarbon. The CXe interatomic potential is rather flat so that the predicted CXe distance remains uncertain even at the highest level employed (268 pm at BCCD(T)/VQZ + d-aug(C)). The calculations recover most of the observed red shift in the CC stretching wavenumber Upon complexation and thus support the reported identification of C2Xe in a xenon matrix. The properties of the C2Xe complex are compared with those of the analogous charge-transfer complex F2CCXe. (C) 2002 Elsevier Science (USA).