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KI |
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Potassium and Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in Potassium Iodide |
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Table 1. Potassium
and Iodine nqcc's in KI (MHz). |
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Calc. |
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Expt. [1] |
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39K |
eQqoo |
- |
4.341 |
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4.292782(21) |
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41K |
eQqoo |
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5.267 |
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5.228877(26) |
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127I |
eQqoo |
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134.7 |
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85.4711377(74) * |
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- |
85.471721(12) ** |
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* In 39KI. ** In 41KI. |
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Bond
Length, re = 3.0478801 Å [2] |
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[1] J.Cederberg, J.Randolf, B.McDonald, B.Paulson, and C.McEachern, J.Mol.Spectrosc. 250,114(2008). |
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[2] F.J.Lovas and E.Tiemann, J.Phys.Chem.Ref.Data
3,609(1974). |
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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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The B1LYP models for calculation of halogen nqcc's do not perform well in the case of the alkali halides. |
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KF |
KCl |
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KBr |
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LiBr |
NaBr |
AlBr |
GaBr |
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LiCl |
NaCl |
AlCl |
GaCl |
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Table of Contents |
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Molecules/Potassium |
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Molecules/Iodine |
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KI.html |
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Last
Modified 15 Dec 2008 |
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