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GeF2 |
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Germanium |
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Nuclear
Quadrupole Coupling Constants |
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in Germanium Difluoride |
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In Table 1, RMS is the root mean
square difference between calculated and experimental nqcc's. RSD
is the residual standard deviation of calibration of the computational
model for calculation of the nqcc's. |
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Table 1. 73Ge
nqcc's in GeF2 (MHz). |
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Calc. [a] B3P86/6-311G(2d) model. |
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Calc. [b] B3PW91 /6-311G(2d) model. |
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Calc. [a]
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Calc. [b] |
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Expt. [1] |
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Xaa |
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19.20 |
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19.14 |
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17.2(10) |
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Xbb
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119.05 |
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119.34 |
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121.7(10) |
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Xcc |
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138.25 |
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138.48 |
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138.9(10) |
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RMS |
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1.9 (2.1 %) |
1.8 (1.9 %) |
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RSD |
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0.95 (1.1 %) |
0.96 (1.1 %) |
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Molecular Structure, re [1] |
GeF = 1.73209 Å |
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FGeF = 97.148o |
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[1] H.Takeo and
R.F.Curl Jr, J.Mol. Spectrosc. 43,21(1972); H.Takeo, R.F.Curl Jr.,
and P.W.Wilson, J.Mol.Spectrosc. 38,464(1971). |
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Table of Contents |
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Molecules/Germanium |
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GeF2.html |
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Last
Modified 7 Oct 2004 |
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