HNC







 









Nitrogen and Deuterium


Nuclear Quadrupole Coupling Constants


in Hydrogen Isocyanide


 








 
 
  





 








   






Table 1. Nitrogen nqcc's in HNC (MHz).
   






Calc / Ref   Reference is for the structure on which calculation was made.

 









Calc / Ref
Expt. [1,2,5]
   






14N Xzz
0.423 [3]
0.2645(46) [2]

 

0.417 [4]
0.28(3) [1]






0.2725(51) * [5]

 







 








* HN13C species.

 








 








   






Table 2. Nitrogen and Deuterium nqcc's in DNC (MHz).
   






Calc / Ref   Reference is for the structure on which calculation was made.

 









Calc / Ref
Expt. [2,5]
   






14N Xzz
0.423 [3]
0.2947(131) [2]

 

0.417 [4]
0.2882(71) [5]

 






  2H Xzz
0.2620 [3]
0.2619(145) [2]




0.2658 [4]
0.2659(83) [5]

 






   








 


Table 3.  Hydrogen Isocyanide.  Structure parameters (Å).
 




   re [3]  re [4]





HN 0.9960643 0.9940

NC 1.1683506 1.1689


 








 








[1] M.A.Frerking, W.D.Langer, and R.W.Wilson, Ap.J.(Lett.) 232,L65(1979).

[2] H.A.Bechtel, A.H.Steeves, and R.W.Field, Ap.J.(Lett.) 649(2006).

[3] N.C.Handy, J.Chem. Phys. 97,1606(1992).

[4] R.A.Creswell and A.G.Robiette, Mol.Phys. 36,869(1978).

[5] F.F.S. van der Tak, H.S.P.Müller, M.E.Harding, and J.Gauss, A&A 507,347(2009).

 








"The accurate determination of molecular equilibrium structures" K.L.Bak, J.Gauss, P.Jørgensen, J.Olsen, T.Helgator, and J.F.Stanton, J.Mol.Spectrosc. 114,6548(2001).   re(HN) = 0.9949 Å, re(NC) = 1.1687 Å.

E.F.Pearson, R.A.Creswell, M.Winnewisser, and G.Winnewisser, Z.Naturforsch. 31a,1394(1976):  Molecular structures, ro, rs etc.

 








 








HCN HCCNC CH3NC


CNCN LiNC CF3NC


 








 








Table of Contents




Molecules/Nitrogen




Molecules/Deuterium




 








 













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Last Modified 28 Nov 2010