HCN







 









Deuterium and Nitrogen


Nuclear Quadrupole Coupling Constants


in Hydrogen Cyanide


 








 
 
  




Hydrogen cyanide has the subject of a number of spectroscopic studies.  Deuterium nqcc's have been measured by Cazzoli and L.Dore [1] and DeLucia and Gordy [2].  Ebenstein and Muenter [3], and Tomasevich [4] measured the nitrogen nqcc's.  Equilibrium molecular structures have been determined by Carter, Mills, and Handy [5] and Winnewisser, Maki, and Johnson [6].
 
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 Xzz
0.2050 [5]
0.2006(5) [1]
  0.2042 [6] 0.1944(22) [2]
 
14N Xzz - 4.690 [5] - 4.70783(6) [3]
- 4.689 [6] - 4.70789(2) [4]
  - 4.7091(12) [2]
 


 







   

Table 2.  Structure parameters (Å).
re [5] re [6]
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] S.Carter, I.M.Mills,and N.C.Handy, J.Chem.Phys. 97,1606(1992).
[6] 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.
 
 

HCP FCN ClCN BrCN

HCCCN CH3CN CN Anion
 

 








Table of Contents



Molecules/Deuterium
Molecules/Nitrogen
 

 













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Last Modified 1 Jan 2009