H2NCO+


















 





 








Nitrogen

Nuclear Quadrupole Coupling Constants


in H2NCO+


 








 








Calculation of the 14N nqcc's in H2NCO+ was made on molecular structures given by MP2/6-311+G(3df,3pd) and MP2/aug-cc-pVTZ optimization.  These are compared with the experimental values in Table 1.  Structure parameters are given in Table 2, rotational constants in Table 3.











In Table 1, RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the B3PW91/6-311+G(df,pd) model for calculation of nitrogen efg's/nqcc's.





















   








Table 1.  Nitrogen nqcc's in H2NCO+ (MHz).  Calculation was made on (1) MP2/6-311+G(3df,3pd) and (2) MP2/aug-cc-pVTZ optimized molecular structures.
   











Calc (1)
Calc (2)
Expt [1]
   








14N Xaa
3.138
3.143
3.2072(57)


Xbb
0.958
0.949
0.951(10)


Xcc -
 4.097
 -
 4.092
 -
 4.158(10) *

 









RMS
0.053 (1.9 %)
0.053 (1.9 %)




RSD
0.030 (1.3 %)
0.030 (1.3 %)



 









 








* Derived here from zero trace condition.

 








 


Table 2.  H2NCO+ (C2V):  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ optimized molecular structure parameters (Å and degrees).
 



 H
 N,1,B1
 C,2,B2,1,A1
 O,3,B3,2,A2,1,D1,0
 H,2,B4,3,A3,1,D2,0





     ropt(1)      ropt(2)
 



 B1=1.01742875
 B2=1.27360239
 B3=1.13506079
 B4=1.01742875
 A1=119.93937512
 A2=180.
 A3=119.93937512
 D1=0.
 D2=180.
  B1=1.01769042
 B2=1.27488341
 B3=1.13822574
 B4=1.01769042
 A1=119.93126443
 A2=179.99999809
 A3=119.93126443
 D1=0.
 D2=180.


 








 








 



Table 2.  H2NCO+ (C2V):  ropt(1) = MP2/6-311+G(3df,3pd) and ropt(2) = MP2/aug-cc-pVTZ  rotational constants (MHz).
 





 ropt(1) ropt(2)    Expt [1]






A
 322554.
 322335.
 319782.(103)

B
   10215.
   10179.
   10278.6846(26)

C
     9901.
     9867.
     9948.9034(23)


 








 








[1] H.Gupta, C.A.Gottlieb, V.Lattanzi, J.C.Pearson, and M.C.McCarthy, ApJL 778:L1(2013).

 








 








Table of Contents




Molecules/Nitrogen




 








 













H2NCO+.html






Last Modified 21 Sept 2016