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Static Dipole Polarizabilities of C, N, O and F: The Importance of Spin Projection

Published online by Cambridge University Press:  16 February 2011

C. Sosa  and
K. F. Ferris
C. Sosa
Affiliation:
Materials and Chemical Sciences Center, Pacific Northwest Laboratory, Richland, WA 99352
K. F. Ferris
Affiliation:
Materials and Chemical Sciences Center, Pacific Northwest Laboratory, Richland, WA 99352
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Abstract

The static dipole polarizability for the ground state of C(3Π ), N(4∑+), O(3Π ) and F(2∑+ ) have been calculated using ab initio molecular orbital techniques. The polarizabilities are obtained from unrestricted Hartree-Fock and Many-Body Perturbation Theory wave functions with and without spin projection, which are computed by finite-field differentiation. The effect of spin contamination is shown to be important on the calculation of static dipole polarizabilities for the ground state of C, N, O and F.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 131
Copyright
Copyright © Materials Research Society 1990

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References

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