




















NH_{3} 



















Deuterium
and Nitrogen 



Nuclear
Quadrupole Coupling Constants 



in
Ammonia 























Deuterium and
nitrogen quadrupole coupling in ammonia have been the subjects of
numerous experimental and theoretical investigations. Cited on
this page are the publications of Cederberg [1], Hougen [2], Kukolich
and Wofsy [3], Herman [4], Cazzoli et al. [5], Benedict and Pyler [6],
and Demaison et al. [7]. Cederberg determined the diagonal
components of the deuterium nqcc tensor. Hougen, Kukolich and
Wofsy, and Herman measured the nitrogen nqcc. Benedict and Pyler
and Demaison et al. report equilibrium molecular structures. 












The
complete deuterium and nitrogen nqcc tensors were calculated on the
equilibrium structure of Benedict and Plyer, and on that of Demaison et
al. Calculated deuterium nqcc's are compared with the
experimental values of Cederberg in Table 1. In Table 2, the
nitrogen nqcc's, calculated and experimental, are compared.
Structure parameters and atomic coordinates are shown in Tables 3 and
4, respectively. 






















Coordinate
Systems 


The subscripts
u,v,w refer to the coordinate axes defined in Table 4. The uaxis
is along the threefold symmetry axis. The nqcc's given below with
these subscripts are those for the H atom in the uvplane. 


The subscripts
x,y,z refer to the principal axes of the nqcc tensor. The yaxis
is chosen coincident with the waxis. Ø (degrees) is the
angle between its subscripted parameters. ETA = (X_{xx} 
X_{yy})/X_{zz}. 












RMS is the root mean square
difference between calculated and experimental diagonal nqcc's.
RSD is the residual standard deviation of calibration of the
model for calculation of the nqcc's. 























Table 1. Deuterium nqcc's
in ND_{3} (kHz). References [6] and [7] are for the r_{e}
structures on which calculations were made. 















Calc. [6] 

Calc. [7] 

Expt. [1] 












^{2}H 
X_{uu} 

 93.1 

 94.0 

 96 *




X_{vv} 

200.0 

202.0 

207 



X_{ww} 
 
106.9 
 
108.0 
 
111 



X_{uv} 
 
132.5 

133.6 















RMS 

5.0 (3.6 %) 

3.6 (2.6 %) 





RSD 

1.1 (0.9 %) 

1.1 (0.9 %) 















X_{xx} 
 
144.1 
 
145.4 





X_{yy} 
 
106.9 
 
108.0 





X_{zz} 

251.0 

253.3 





ETA 
 
0.148 
 
0.148 





Ø_{z,u} 

68.94 

68.96 





Ø_{u,ND} 

67.85 

67.88 





Ø_{z,ND} 

1.09 

1.08 


























* Cazzoli and Puzzarini [8], X_{cc} = 94.5(12) kHz.
































Table 2. Nitrogen nqcc's
in NH_{3} (MHz). References [6] and [7] are for the r_{e}
structures on which calculations were made. 













Calc. 

Expt. 










^{14}N 
X_{zz} 
 
4.081 [6] 
 
4.08965 [2] 




 
4.080 [7] 
 
4.0924(9) [3] 








4.080(3) [4] 






 
4.08984(70) [5] 




































Table 3. Ammonia
structure parameters, r_{e }[6,7] (Å and degrees). 






r_{e }[6] 
r_{e }[7] 





NH 
1.0124 
1.0110 

HNH 
106.67 
106.70 





















Table 4. Atomic coordinates, r_{e}
[6]. 
(More figures are shown than
are significant.) 











u (Å) 

v (Å) 

w (Å) 









H 
 
0.266755 

0.937077 

0.0 

H 
 
0.266755 
 
0.468538 
± 
0.811532 

N 

0.114324 

0.0 

0.0 























[1] J.Cederberg,
J.Mol.Spectrosc. 77,102 (1979). 


[2] J.T.Hougen,
J.Chem.Phys. 57,4207(1972). 


[3] S.G.Kukolich
and S.C.Wofsy, J.Chem.Phys. 52,5477(1970). 


[4] G.R.Herman,
J.Chem.Phys. 29,875(1958). 


[5] G.Cazzoli, L.Dore, and
C.Puzzarini, A&A 507,1707(2009). 


[6] W.S.Benedict
and E.K.Plyler, Canadian J.Phys. 35,1235(1957). 


[7] J.Demaison, L.Margulès,
and J.E.Boggs, Chem.Phys. 260,65(2000). 


[8] G.Cazzoli and C.Puzzarini, 71st ISMS, 2016: In ND_{3}, eQq (N) = 4.08258(95) MHz.













"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). r_{e}(HN) = 1.0116
Å, r_{e}(HNH) = 107.25^{o}.
Calculation on this structure gives, for ^{14}N, eQq =
4.147 MHz. 






















CD_{3}F 
CD_{3}Cl 
CD_{3}Br 
CD_{3}CN 


_{}HCCCD_{3} 
BH_{3}NH_{3} 
NF_{3} 
_{}NCl_{3} 


(CH_{3})_{3}N 
NF_{2}H 
NFH_{2} 























Table of Contents 





Molecules/Deuterium 





Molecules/Nitrogen 






























NH3.html 






Last
Modified 8 Jan 2011 









