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

Breidung, J.; Thiel, W.

doi:10.1006/jmsp.2002.8674

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons58454

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

/persons/resource/persons59045

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

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

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: https://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).