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Ab initio calculations of oxygen diffusivity in group-IB transition metals

✍ Scribed by Eberhart, M. E.; Donovan, M. M.; Outlaw, R. A.

Book ID
120878402
Publisher
The American Physical Society
Year
1992
Tongue
English
Weight
180 KB
Volume
46
Category
Article
ISSN
1098-0121

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The gauge-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock (CHF) approximation to compute the oxygen NMR shielding constant in the carbooyl group for a series of molecules. We apply a correction to account for the correlation effects which is based on the comparison