Ab initio calculations of the 1H and 14N NMR shielding constants in solid ammonia.
The gauge-independent atomic orbital (GIAO) approach is used within the coupled Hartree-Fock (CHF) approximation to compute the 1H and 14N NMR shielding constants in solid ammonia. A comparison with gaseous NH3 shows that (a) both shielding constants are decreased to values belonging to the liquid state and (b) anisotropies of the two shielding constants are changing in opposite directions, i.e. a decrease for the nitrogen nucleus and an increase, smaller than the decrease, for the protons are observed.
Jackowski
K
K
Department of Chemistry, Warsaw University, Poland.
Barszczewicz
A
A
Woźniak
K
K
D000641:Ammonia / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy
D000641:Ammonia