HCCH







 









Deuterium


Nuclear Quadrupole Coupling Constants


in Acetylene


 








 

 
 




The deuterium nqcc in DCCD was derived by DeLeon and Muenter [1] by analysis of the molecular beam electric resonance spectrum of the Ar-DCCD van der Waals molecule.   Equilibrium molecular structures were derived by Kostyk and Welsh [2], Baldacci et al. [3], and Carter and Handy [4].
 
Calculation was made here of the deuterium nqcc's on these equilibrium structures.  The results are shown in Table 1.  The structures are compared in Table 2.
 

 








   







Table 1. Deuterium nqcc's in HCCH (kHz).
   






Calc. (a) re structure of Kostyk and Welsh [2]
Calc. (b) re structure of Baldacci et al. [3]
Calc. (c) re structure of Carter and Handy [4]
 




Calc.
Expt. [1]
   





2H Xzz
214.0 (a)
208.5(9)
  214.5 (b)
215.0 (c)
 


 







The differences between calculated and experimental deuterium nqcc's are 5.5, 6.0, and 6.5 kHz (2.6, 2.9, and 3.1 %).
 
   

Table 2.  HCCH Structure parameters (Å).
re [2] re [3] re [4]
HC 1.0625 1.06215 1.0618
CC 1.2024 1.20257 1.2028

 

 








[1] R.L.DeLeon and J.S.Muenter, J.Mol.Spectrosc. 126,13(1987); J.Chem.Phys. 72,6020(1980).
[2] E.Kostyk and H.L.Welsh, Can.J.Phys. 58,912(1980).
[3] A.Baldacci, S.Ghersetti, S.C.Hurlock, and K.N.Rao, J.Mol. Spectrosc. 59,116(1976).
[4] S.Carter and N.C.Handy, Mol.Phys. 100,681(2002).
 
"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) = 1.0613 Å, re(CC) = 1.2037 Å.
"Rotational spectra of deuterated acetylenes: DCCH, D13CCH and DC13CH" G.Cazzoli, C.Puzzarini, L.Fusina, and F.Tamassia, J.Mol.Spectrosc. 247,115(2008).  rese(HC) = 1.06176(2) Å, rese(CC) = 1.20289(1) Å.
 
 

HCC-CCH HCCCl HCCBr HCCCH3

HCCF HCCCN HCCNC HCCCF3
 

 








Table of Contents



Molecules/Deuterium

Summary/Acetylenes  Deuterium nqcc's in DCC-X. 
 

 













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Last Modified 24 Jan 2008