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BrCN |
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Nitrogen and Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Cyanogen Bromide |
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Table 1. Nitrogen
and Bromine nqcc's in BrCN (MHz). Calculation was made on the equilibrium structure of LeGuennec et al. [4]. |
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Calc. |
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Expt. |
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14N |
Xzz |
- |
3.797 |
-
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3.78(4) [1] |
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79Br |
Xzz |
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685.50 |
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685.85(2) [1] |
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685.654(119) [2] |
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685.6(4) [3] |
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81Br |
Xzz |
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572.71 |
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572.94(2) [1] |
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573.117(129) [2] |
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572.8(2) [3] |
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Calculated and experimental 14N
nqcc's agree to within the uncertainty in the experimental value.
For 79Br, the difference between calculated and
experimental [1] nqcc's is 0.35 MHz (0.05 %). For 81Br,
the difference is 0.23 MHz (0.04 %). |
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Molecular Structure, re [4] |
BrC = 1.7888 Å |
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CN = 1.1577 Å |
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Table 2. BrCN. Molecular structure parameters, ro, rs, rm, and re [5,6]. 14N and 79Br nqcc's (MHz) calculated on these structures. |
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Ref.
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BrC (Å)
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CN (Å) |
Xzz(14N) |
Xzz(79Br)
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ro |
5 |
1.79050(44) |
1.15807(64) |
- |
3.791 |
686.9 |
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rs |
5 |
1.78913(1) |
1.15856(1) |
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3.786 |
685.7 |
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rm |
5 |
1.78791(48) |
1.15886(69) |
- |
3.783 |
684.6 |
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re |
5 |
1.78750(4) |
1.15951(5) |
- |
3.776 |
684.2 |
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re |
6 |
1.787490(11) |
1.159523(16) |
- |
3.776 |
684.2 |
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[1] C.D.Cogley and S.G.Kukolich, J.Mol.
Spectrosc. 97,220(1983). |
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[2] P.R.Varadwaj and A.I.Jaman, J.Mol.Spectrosc.
227,23(2004). |
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[3] T.Oka and H.Hirakawa, J.Phys.Soc. Japan 12,820(1957). |
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[4] M.LeGuennec,
G.Wlodarczak, W.D.Chen, R.Bocquet, and J.Demaison, J.Mol.Spectrosc. 153,117(1992). |
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[5] F.Tamassia, C.Delgi Esposti, L.Dore, and G.Cazzoli, J.Mol.Spectrosc. 174,59(1995). |
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[6] C.Delgi Esposti, F.Tamassia, C.Puzzarini, R.Tarroni, and Z.Zelinger, Mol.Phys. 88,1603(1996). |
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HCN |
FCN |
ClCN |
CH3CN |
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Bromine |
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BrCN.html |
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Last
Modified 12 Feb 2006 |
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