HCN







 









Deuterium and Nitrogen


Nuclear Quadrupole Coupling Constants


in Hydrogen Cyanide


 








 
 
  





Hydrogen cyanide has the subject of a number of spectroscopic studies [1-6].  Equilibrium molecular structures have been determined by Carter, Mills, and Handy [7] and Winnewisser, Maki, and Johnson [8].

 








Calculation was made here on the equilibrium structures of the deuterium and nitrogen nqcc's.  These are compared with the experimental values in Table 1.  Structure parameters are given in Table 2.

 








 








   






Table 1. Deuterium and Nitrogen nqcc's in HCN (MHz). 

   






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

 









Calc / Ref
Expt / Ref
   






2H eQq
0.2050 [6]
0.2006(5) [1] *




0.2042 [7]
0.20013(87) [6] *

 



0.1944(22) [2]

 






14N eQq - 4.690 [6] - 4.70783(6) [3]



- 4.689 [7] - 4.70789(2) [4]

 


- 4.7091(12) [2]





-
 4.70903(162) [5]

 







 








* eQq(D) in DC15N

 







   












Table 2.  Structure parameters (Å).


re [7] re [8]





HC 1.06501(8) 1.06549(24)

CN 1.15324(2) 1.15321(5)


 








 








[1] G.Cazzoli and L.Dore, J.Mol.Spectrosc. 143,231(1990).

[2] F.DeLucia and W.Gordy, Phys.Rev. 187,58(1969).

[3] W.L.Ebenstein and J.S.Muenter, J.Chem.Phys. 80,3989(1984).

[4] G.R.Tomasevich, Ph.D. thesis, Harvard University, 1970.

[5] V.Ahrens, F.Lewen, S.Takano, G.Winnewisser, Š.Urban, A.A.Negirev, and A.N.Koroliev, Z.Naturforsch. 57a,669(2002).

[6] G.Cazzoli, C.Puzzarini, and J.Gauss, Astrophys. J. Suppl. Series 159,181(2005).

[7] S.Carter, I.M.Mills,and N.C.Handy, J.Chem.Phys. 97,1606(1992).

[8] G.Winnewisser, A.G.Maki, and D.R.Johnson, J.Mol.Spectrosc. 39,149 (1971).

 








G.Cazzoli and C.Puzzarini, J.Mol.Spectrosc. 233,289(2005).  In H13CN, eQq(14N) = -4.70594(47) MHz.

S.Brünken, U.Fuchs, F.Lewen, Š.Urban, T.Giesen, and G.Winnewisser, J.Mol.Spectrosc. 225,152(2004).  DCN isotopomers, eQq.

J.Preusser and A.G.Maki, J.Mol.Spectrosc. 162,484(1993).  HCN isotopomers, eQq.

"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(HC) = 1.0653 Å,  re(CN) = 1.1534.

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

 








 








HCP FCN ClCN BrCN

HCCCN CH3CN CN Anion


 








 








Table of Contents




Molecules/Deuterium




Molecules/Nitrogen




 








 













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Last Modified 1 Jan 2009