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IF5
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Iodine |
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Nuclear
Quadrupole Coupling Constants |
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in Iodine
Pentafluoride |
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Calculation of the 127I
nuclear quadrupole coupling constant in iodine pentafluoride was made
on
molecular structures given by MP2 optimization with bases ranging from
6-311G(d) to 6-311+G(3df), and on rz structure derived by Balikci and Brier [1]. These calculated
eqQ's, as well as rotational constants, are compared with the
experimental values [2] in Table 1. Molecular structure
parameters are given in Table 2. |
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Table 1. 127I
nqcc and Ao = Bo rotational constant
in Iodine Pentafluoride (MHz). |
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eqQ |
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Ao |
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Expt. [2] |
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1069.41(4) |
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2727.4231(8) |
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Optimization model: |
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MP2/6-311G(d) |
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1002.0 |
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2550.0 |
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MP2/6-311G(2d) |
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1069.4 |
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2643.1 |
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MP2/6-311G(3d) |
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1070.3 |
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2642.6 |
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MP2/6-311G(df) |
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1099.5 |
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2692.9 |
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MP2/6-311G(2df) |
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1101.8 |
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2709.2 |
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MP2/6-311G(3df) |
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1092.8 |
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2684.4 |
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MP2/6-311+G(d) |
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985.7 |
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2533.0 |
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MP2/6-311+G(2d) |
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1060.0 |
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2628.9 |
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MP2/6-311+G(3d) |
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1064.7 |
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2635.0 |
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MP2/6-311+G(df) |
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1090.6 |
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2677.6 |
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MP2/6-311+G(2df) |
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1097.0 |
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2697.0 |
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MP2/6-311+G(3df) |
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1090.0 |
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2679.9 |
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rz structure
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1080.0
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2725.0
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Table 2. Iodine
Pentafluoride molecular structure parameters (Å and degrees). |
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Optimization model: |
IFax |
IFeq |
FaxIFeq |
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MP2/6-311G(d) |
1.8943 |
1.9300 |
82.11 |
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MP2/6-311G(2d) |
1.8566 |
1.8997 |
81.58 |
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MP2/6-311G(3d) |
1.8553 |
1.9007 |
81.52 |
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MP2/6-311G(df) |
1.8415 |
1.8811 |
81.57 |
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MP2/6-311G(2df) |
1.8334 |
1.8755 |
81.85 |
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MP2/6-311G(3df) |
1.8418 |
1.8850 |
81.62 |
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MP2/6-311+G(d) |
1.8921 |
1.9399 |
82.18 |
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MP2/6-311+G(2d) |
1.8575 |
1.9066 |
81.57 |
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MP2/6-311+G(3d) |
1.8542 |
1.9051 |
81.51 |
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MP2/6-311+G(df) |
1.8431 |
1.8882 |
81.53 |
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MP2/6-311+G(2df) |
1.8364 |
1.8806 |
81.74 |
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MP2/6-311+G(3df) |
1.8409 |
1.8878 |
81.60 |
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rz structure |
1.8140(60)
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1.8713(20)
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83.0(3)
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[1] B.Balikci and P.N.Brier, J.Mol.Spectrosc. 89,254(1981).
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[2] J.C.Shea and S.G.Kukolich,
Chem.Phys.Lett. 168,489(1990). |
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Table of Contents |
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Molecules/Iodine |
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IF5.html |
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Last
Modified 20 August 2015 |
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