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Ab Initio Study of the Charge-Transfer Complex of Xenon and Dicarbon

✍ Scribed by Jürgen Breidung; Walter Thiel

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
89 KB
Volume
216
Category
Article
ISSN
0022-2852

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✦ Synopsis

IN HONOR OF PROFESSOR HANS B ÜRGER FOR HIS MANY CONTRIBUTIONS TO SCIENCE

Correlated ab initio calculations with large basis sets are reported for C 2 Xe. 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 C 2 Xe in a xenon matrix. The properties of the C 2 Xe complex are compared with those of the analogous charge-transfer complex F 2 CCXe.

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