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+
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 22 May 2003