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NO+ |
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Nitrogen |
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Nuclear
Quadrupole Coupling Constants |
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in Nitric Oxide Cation |
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Table 1. Nitrogen nqcc's in NO+ (MHz). |
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Calc. |
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Expt. [1] |
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14N |
Xezz |
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6.778 |
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6.76(10) |
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Table 2.
Calculated 17O nqcc in NO+
(MHz). |
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Model |
eQq |
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B1B95/6-311++G(3df,3p) |
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B1LYP/6-311++G(3df,3p) |
5.744 |
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B3LYP/6-311++G(3df,3p) |
5.741 |
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MP4(SDQ)/6-311++G(3df,3p) |
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Bond length, re = 1.06322 Å [2]. |
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[1] W.C.Bowman, E.Herbst, and F.C.DeLucia, J.Chem.Phys. 77,4261(1982). |
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[2] K.P.Huber and G.Herzberg, Molecular
Spectra and Molecular Structure IV Constants of Diatomic Molecules, VanNostrand
Reinhold, New York, 1979. |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Oxygen |
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NO+.html |
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Last
Modified 27 Sept 2004 |
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