NCCS Radical
 

 








Nitrogen


Nuclear Quadrupole Coupling Constants


in NCCS Radical


 







 
 
   







Table 1.  14N nqcc's in NCCS Radical (MHz).  Calculation was made on ropt(1) =  CCSD(T)/cc-pVTZ, and ropt(2) = CCSD(T)(core)/cc-pVTZ structures [1]. 
   








Calc. (1)

Calc. (2)
Expt. [1]
   






Xaa - 4.105 - 4.168 - 4.046(23)
Xbb 0.412 0.378
Xcc 3.692 3.790
|Xab| 1.028 0.920
 
 
 
Table 2. Molecular structure parameters (Å and degrees).
 
ropt(1) ropt(2)
NC 1.1750 1.1722
CC 1.3822 1.3695
CS 1.5669 1.5604
NCC 174.0 174.5
CCS 145.3 148.4
 
 
[1] M.Nakajima, Y.Sumiyoshi, and Y.Endo, J.Chem.Phys. 118,7803(2003).

 








 








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Last Modified 14 Jan 2008