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HI |
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Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in
Hydrogen Iodide |
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Table 1. Iodine nqcc's in HI
(MHz). Calc. = B1LYP/6-311G(df,p) |
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Calc. |
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Expt./Ref. |
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127I |
Xzz |
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1841.7 |
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1828.059(51) [1] |
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1828.286(9) [2] |
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The difference between calculated and
experimental [1]
nqcc's is 13.6 MHz (0.74 %). |
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The difference between calculated and
experimental [2]
nqcc's is 13.4 MHz (0.73 %). |
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Bond
Length, re = 1.609042 Å [3] |
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[1] K.V.Chance, T.D.Varberg, K.Park,
and L.R.Zink, J.Mol.Spectrosc. 162,120(1993). |
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[2] F.A.Van Dijk and A.Dymanus, Chem.Phys.Lett. 2(4),235(1968).
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[3] F.J.Lovas and E.Tiemann,
J.Phys.Chem.Ref.Data, 3,609(1974). |
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T.D.Varberg, J.C.Roberts,
K.A.Tuominen, and K.M.Evenson, J.Mol.Spectrosc. 191,384(1998):
eQq = -1823.226 MHz for 127I in DI. |
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B.Sivery, J.Demaison, J.Burie, and A.Dubrulle, J.Mol.Spectrosc. 88,434(1981): eQq(127I) = -1823.36535(91) MHz and eQq(D) = 98.5 kHz in DI. |
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F.C.DeLucia, P.Helminger, and
W.Gordy, Phys.Rev.A 3,1849(1971): re = 1.609018 Å
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HCl |
HBr |
IF |
IBr |
FCl |
FBr |
ClBr |
FBr |
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Table of Contents |
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Molecules/Iodine |
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HI.html |
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Last
Modified 9 Dec 2008 |
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