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HCBr
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Bromine |
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Nuclear
Quadrupole Coupling Constants |
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in Monobromomethylene |
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Calculation of the Br nqcc tensor in monobromomethylene was made here on the rm(1) structure of Chang et al. [1], and on an approximate equilibrium structure ~ re given by MP2/aug-cc-pVTZ(G03) optimization with empirically corrected CBr bond lenght. These are compared in Tables 1
and 2 with the experimental nqcc's of Duan et al. [2]. |
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In Tables 1 and 2, subscripts
a,b,c refer to the principal axes of the inertia tensor.
Subscripts x,y,z refer to the principal axes of the nqcc tensor. Ø
(degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz. |
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RMS is the root measn square
difference between calculated and experimental diagonal nqcc. RSD
is the residual standard deviation of the calibration of the
B1LYP/TZV(3df,3p) model for calculation of the nqcc's, which may be
taken as an estimate of the uncertainty in the calculated nqcc's. |
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Table 1. 79Br nqcc's in HCBr (MHz). Calculation was made on the rm(1) [1] and ~ re structures. |
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Calc. rm(1)
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Calc. ~ re |
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Expt. [2] |
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Xaa |
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353.11 |
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348.41 |
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348.16(83) |
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Xbb |
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402.46 |
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402.84 |
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398.13(50) |
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Xcc |
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49.34 |
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54.43 |
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50.03(50) |
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|Xab| |
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25.20 |
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24.96 |
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RMS |
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3.82 (1.4 %) |
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3.72 (1.4 %) |
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RSD |
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1.58 (0.39 %) |
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1.58 (0.39 %) |
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Xxx |
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49.34 |
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54.43 |
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Xyy |
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403.29 |
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403.67 |
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Xzz |
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353.95 |
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349.24 |
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ETA |
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1.279 |
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1.312 |
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Øz,a |
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1.91 |
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1.90 |
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Øa,CBr |
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2.97 |
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2.98 |
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Øz,CBr |
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1.06 |
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1.08 |
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Table 2. 81Br nqcc's in HCBr (MHz). Calculation was made on the on the rm(1) [1] and ~ re structures. |
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Calc. rm(1)
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Calc. ~ re |
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Expt. [2] |
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Xaa |
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295.01 |
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291.09 |
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291.68(84) |
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Xbb |
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336.24 |
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336.56 |
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333.08(50) |
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Xcc |
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41.23 |
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45.47 |
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41.40(50) |
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|Xab| |
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21.04 |
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20.84 |
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RMS |
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2.65 (1.2 %) |
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3.11 (1.4 %) |
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RSD |
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1.38 (0.40 %) |
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1.38 (0.40 %) |
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Xxx |
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41.23 |
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45.47 |
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Xyy |
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336.94 |
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337.25 |
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Xzz |
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295.71 |
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291.78 |
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ETA |
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1.279 |
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1.312 |
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Øz,a |
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1.91 |
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1.90 |
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Øa,CBr |
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2.97 |
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2.98 |
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Øz,CBr |
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1.06 |
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1.08 |
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| Table 3. HCBr. Molecular structure parameters, rm(1) [1] and rc (Å
and degrees). |
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rm(1) |
~ re |
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HC |
1.110(1) |
1.1046 |
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CBr |
1.8571(2) |
1.8443 |
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HCBr |
101.00(7) |
101.45 |
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[1] B.-C.Chang, M.L.Costen, A.J.Marr, G.Ritchie, G.E.Hall, and T.Sears, J.Mol.Spectrosc. 202,131(2000). |
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[2] C.Duan, M.Hassouna, A.Walters, M.Gordon, P.Dréan, and M.Bogey, J.Mol.Spectrosc. 220,113(2003). |
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SiH3Br |
SiF3Br |
SiH3Cl
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SiCl2 |
SiH2Cl2 |
HSiBr |
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Table of Contents |
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Molecules/Bromine |
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HCBr.html |
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Last
Modified 22 Nov 2007 |
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