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Lithium
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Calibration
of the
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mPW1PW91/cc-pVQZ/aug-cc-pVQZ *
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model |
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*
cc-pVQZ on Li, aug-cc-pVQZ on
other
atoms. These bases were obtained from the EMSL basis set
library. |
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This is the recommended model, calibration statistics for which are
shown below. A summary of the results for a number of other models is shown here. |
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Calibration
was made by linear regression analysis of
calculated electric field gradients vs experimental nuclear quadrupole
coupling constants.
Calculation of the field gradients was made
on the experimental structures of the following molecules: |
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Figure
1. Calculated efg's vs experimental nqcc's. PDF |
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7Li mPW1PW91/cc-pVQZ/aug-cc-pVQZ
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Number
of
Points
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18
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Correlation
Coefficient
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0.99992
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Residual
Standard Deviation
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0.0030 MHz
(1.4 %)
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Slope, eQeff/h
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- 6.973(22)
MHz/a.u.
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Qeff |
- 29.68(9) mb
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Q
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- 40.1 mb
[1]
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Reference
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[1] P.Pyykkö, Z.Naturforsch
47a,189(1992). |
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"Nuclear
quadrupole coupling
constants in alkali halide molecules: an ab initio
quantum
chemical study" G.B.Bacskay and A.D.Buckingham, Mol.Phys. 91,391(1997). |
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"Calculation
of 7Li
Quadrupole Coupling Constants with Basis Sets of High Local Quality"
S.Gerber and H.Huber, J.Phys.Chem. 93,545(1989). |
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Table
of Contents
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Molecules/Lithium
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