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Polarisabilities of triply bonded molecules: The 14- and 26-electron systems CN−, N2, HCN, C2H2, C2N2, HC3N and C4H2

✍ Scribed by P.W. Fowler; G.H.F. Diercksen

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 598 KB
Volume: 167
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85079-r

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✦ Synopsis

Dipole moments and polarisabilities are calculated by correlated methods for a series of linear molecules containing NN, CN and CC triple bonds. A compact polarised basis gives near-Hartree-Fock anisotropic polarisabilities with largest component along the molecular axis and roughly additive behaviour with increasing chain length. Correlation corrections to the polar&ability are insignificant for these systems.

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