Ab initio calculations and experimental measurement of the deuterium quadrupole coupling constant in disodium deuterophosphate (Na2PDO3)

1991 ◽  
Vol 95 (24) ◽  
pp. 9788-9791
Author(s):  
Jon D. Trudeau ◽  
Joe L. Schwartz ◽  
Thomas C. Farrar
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurement ◽  
Quadrupole Coupling Constant ◽  
Coupling Constant ◽  
Quadrupole Coupling

Electric Quadrupole Moment of the 14N Nucleus Determined by ab initio Cl Calculation on NH3

1986 ◽  
Vol 41 (1-2) ◽  
pp. 163-165 ◽  
Author(s):  
Tae-Kyu Ha
Keyword(s):  
Electric Field Gradient ◽  
Ab Initio ◽  
Electric Quadrupole ◽  
Quadrupole Coupling Constant ◽  
Basis Set ◽  
Electric Quadrupole Moment ◽  
Coupling Constant ◽  
Hartree Fock ◽  
Quadrupole Coupling ◽  
Constant E

Based on the calculated electric field gradient (q) from ab initio Cl wavefunctions with largebasis set (including ƒ functions on N and d functions on H) and the experimental nuclearquadrupole coupling constant (e Q q) for nitrogen in NH3, an improved value o f the quadrupole moment of 14N is proposed as Q (14N ) = 2.08 x 10-26cm2. The value calculated using a wavefunctionnear the Hartree-Fock limit enlarged ≈ 10% by the Cl treatment.

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