Title of article :
The Hartree–Fock magnetizability of C60
Author/Authors :
Ruud، نويسنده , , Kenneth and إgren، نويسنده , , Hans and Helgaker، نويسنده , , Trygve and Dahle، نويسنده , , Pهl and Koch، نويسنده , , Henrik and Taylor، نويسنده , , Peter R، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1998
Pages :
5
From page :
205
To page :
209
Abstract :
Using London atomic orbitals and a recent parallel implementation of our second-order ab initio property code, we have determined the Hartree–Fock limit for the magnetizability of C60 to be −359±5 ppm cgs, in excellent agreement with earlier basis-set limit extrapolations. Using diamagnetic exaltation as a criterion for aromaticity, our calculations show that C60 is an aromatic molecule with a relative diamagnetic exaltation greater than that of benzene.
Journal title :
Chemical Physics Letters
Serial Year :
1998
Journal title :
Chemical Physics Letters
Record number :
1772591
Link To Document :
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