NCCP







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in C-Cyanophosphaethyne


 








 

 
 





 







Bizzocchi, Degli Esposti, and Botschwina [1] measured the nitrogen nqcc in NCCP, and derived effective, sustitution, and equilibrium molecular structures.  They also calculated several ab initio structures. 
 
Calculation of the nitrogen nqcc in NCCP was made here on these several structures.  The results are given in Table 1.  In Table 2, structure parameters are compared.
 
 

   




Table 1.  Calculated Xzz for 14N in NCCP (MHz).
 
The third column shows the percent difference between calculated and experimental nqcc's.  The experimental nqcc is -4.335(3) MHz [1].
 

Structure
Calc. Xzz % Difference
   


SCF/cc-pVTZ - 4.719 8.9
        cc-pVQZ - 4.732 9.2
        cc-pV5Z - 4.733 9.2
 
MP2/cc-pVTZ - 4.213 2.8
        cc-pVQZ - 4.249 2.0
        cc-pV5Z - 4.256 1.8
 
CCSD/cc-pVTZ - 4.419 1.9
           cc-pVQZ - 4.459 2.9
           cc-pV5Z - 4.467 3.0
 
CCSD(T)/cc-pVTZ - 4.317 0.41
                cc-pVQZ - 4.358 0.54
                cc-pV5Z - 4.365 0.70
 
Effective - 4.404 1.6
Substitution - 4.386 1.2
Equilibrium - 4.391 1.3
 

 
 

   




Table 2.  NCCP Structure parameters [1].
 
NC (Å) CC (Å) CP (Å)
   


SCF/cc-pVTZ 1.1304 1.3886 1.5118
        cc-pVQZ 1.1290 1.3888 1.5081
        cc-pV5Z 1.1289 1.3887 1.5062
 
MP2/cc-pVTZ 1.1813 1.3717 1.5708
        cc-pVQZ 1.1781 1.3697 1.5646
        cc-pV5Z 1.1774 1.3696 1.5617
 
CCSD/cc-pVTZ 1.1604 1.3869 1.5455
           cc-pVQZ 1.1567 1.3850 1.5387
           cc-pV5Z 1.1559 1.3848 1.5358
 
CCSD(T)/cc-pVTZ 1.1705 1.3830 1.5593
                cc-pVQZ 1.1668 1.3808 1.5525
                cc-pV5Z 1.1661 1.3807 1.5496
 
Effective 1.1631 1.374 1.549
Substitution 1.162927 1.3911 1.5258
Equilibrium 1.16406 1.3759 1.5456
 

 

 








[1] L.Bizzocchi, C.Degli Esposti, and P.Botschwina, J.Chem.Phys. 113,1465 (2000).
 
 

NCCN NCCNO HNCCN+
 

 








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Molecules/Nitrogen
 

 













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Last Modified 22 May 2003