Arsenic













Calibration of the






PBE1PBE/6-311++G(3df,3pd)






model



















Calibration was made by linear regression analysis of calculated electric field gradients vs experimental nuclear quadrupole coupling constants.  Calculation of the field gradients was made on the experimental structures of the following molecules:





 

AsCl3 AsD3 AsP AsH2 radical
  






 



Calculated efg's versus Experimental nqcc's:  PDF
 



75As  PBE1PBE/6-311++G(3df,3pd)





 


Number of Points
12




Correlation Coefficient
0.9997




Residual Standard Deviation
3.5 MHz (2.8 %)




Slope, eQeff/h
71.747(539) MHz/a.u.




Qeff 305.4(23) mb




Q
311(2) mb [1]


314(6) mb [2]
 




















References



[1] L.Demovič, V.Kellö, A.J.Sadlej, Chem.Phys.Lett. 498,10(2010).



[2] V.Kellö, A.J.Sadlej, P.Pyykkö, D.Sundholm, and M.Tokman, Chem.Phys.Lett. 304,414(1999).












Table of Contents






Molecules/Arsenic

















 

Arsenic.html

Last modified 30 Jan 2006