|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Deuterium
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Calibration
of the
|
|
|
|
|
|
|
B3LYP/6-31G(df,3p)
|
|
|
|
|
|
|
model |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
This is the recommended model, calibration statistics for which are
shown below. |
|
|
|
|
|
|
|
|
|
|
|
|
|
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 equilibrium structures of the following molecules: |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2H B3LYP/6-31G(df,3p) PDF
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Number
of
Points
|
27
|
|
|
|
|
Correlation
Coefficient
|
0.99997
|
|
|
|
|
Residual
Standard Deviation
|
1.1 kHz
(0.86 %)
|
|
|
|
|
Slope, eQeff/h
|
637.59(92) kHz/a.u.
|
|
|
|
|
Qeff |
2.714(4) mb
|
|
|
|
|
Q
|
2.860(15) mb
[1]
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Reference |
|
|
|
|
|
|
[1]
P.Pyykkö,
Z.Naturforsch 47a,189(1992). |
|
|
|
|
|
|
|
|
|
|
|
|
|
"B3LYP
Calculation of Deuterium Quadrupole Coupling Constants in Molecules"
W.C.Bailey, J.Mol.Spectrosc. 190,318(1998).
|
|
|
|
|
|
|
|
|
|
|
|
|
|
"Accurate
Calculations of D
Nuclear Quadrupole
Coupling Consants Including Electron Correlation on the MP4 Level"
S.Gerber
and H.Huber, J.Mol.Spectrosc. 134,168(1989). |
|
|
|
|
|
|
|
|
|
|
|
|
|
"Deuterium
quadrupole coupling
constants. A
theoretical investigation." H.Huber, 83,4591(1985). |
|
|
|
|
|
|
|
|
|
|
|
|
|
Table
of Contents
|
|
|
|
|
|
|
Molecules/Deuterium
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|