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HOCN |
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Nitrogen
and Deuterium |
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Nuclear
Quadrupole Coupling Constants |
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in
Cyanic Acid
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Calculation of the N and D nqcc
tensors was made here on molecular
structures given by CCSD(T)/cc-pV5Z optimization [1] and MP2/aug-cc-pVTZ optimization with empirically
corrected approximate re bond length for CN.
Calculated nqcc's are
compared with the
experimental values [1] in Tables 1 - 3. Structure parameters are
compared in Table 4, rotational constants in Table 5.
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In Tables 1 - 3, subscripts a,b,c
refer to the
principal axes of the inertia tensor; x,y,z 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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Table 1. 14N nqcc's in HOCN (MHz).
Calculation was made on the CCSD(T) and MP2 structures (see
above). |
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CCSD(T)
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MP2 |
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Expt. [1] |
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Xaa |
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2.872 |
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2.886 |
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2.9133(37) |
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Xbb |
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2.134 |
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2.138 |
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Xcc |
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0.737 |
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0.748 |
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|Xab| |
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0.126 |
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0.134 |
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Xxx |
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2.138 |
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2.142 |
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Xyy |
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0.737 |
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0.748 |
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Xzz |
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2.875 |
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2.889 |
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ETA |
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0.487 |
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0.482 |
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Øz,a |
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1.44 |
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1.53 |
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Øa,CN |
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0.10 |
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0.24 |
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Øz,CN |
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1.54 |
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1.78 |
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Table 2. 14N nqcc's in DOCN (MHz).
Calculation was made on the CCSD(T) and MP2 structures (see
above). |
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CCSD(T)
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MP2 |
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Expt. [1] |
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Xaa |
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2.862 |
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2.876 |
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2.9066(24) |
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Xbb |
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2.125 |
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2.128 |
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Xcc |
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0.737 |
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0.748 |
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|Xab| |
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0.253 |
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0.263 |
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Table 3. D nqcc's in DOCN
(kHz). Calculation was made on the CCSD(T) and MP2 structures
(see above). |
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CCSD(T)
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MP2 |
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Expt. [1] |
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Xaa |
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- 46.7 |
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- 45.2 |
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- 50(12) |
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Xbb |
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207.4 |
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201.2 |
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Xcc |
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160.8 |
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156.0 |
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|Xab| |
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157.4 |
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151.6 |
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Xxx |
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121.9 |
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117.4 |
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Xyy |
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160.8 |
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156.0 |
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Xzz |
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282.6 |
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273.4 |
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ETA |
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0.137 |
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0.141 |
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Øz,a |
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115.54 |
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115.45 |
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Øa,OD |
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114.26 |
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114.12 |
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Øz,OD |
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1.28 |
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1.33 |
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| Table 6. HOCN.
Rotational Constants (MHz). Normal Species.
Structure: MP2/aug-cc-pVTZ optimization with empirically
corrected approximate re bond length for CN. |
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MP2 |
Expt. [1] |
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A |
665545.3 |
674308.(1107) |
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B |
10589.2 |
10577.0138(22) |
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C |
10423.4 |
10398.4918(22) |
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[1] S.Brünken,
C.A.Gottlieb, M.C.McCarthy, and P.Thaddeus, APJ 697, 880(2009).
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HSCN |
HNCO |
HC(=O)OH |
HONC
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Table of Contents |
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Molecules/Nitrogen |
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Molecules/Deuterium |
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HOCN.html |
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Last
Modified 24 Aug 2010 |
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