AB-INITIO CALCULATIONS OF THE H-1 AND N-14 NMR SHIELDING CONSTANTS INSOLID AMMONIA

Authors
JACKOWSKI K BARSZCZEWICZ A WOZNIAK K
Citation
K. Jackowski et al., AB-INITIO CALCULATIONS OF THE H-1 AND N-14 NMR SHIELDING CONSTANTS INSOLID AMMONIA, Solid state nuclear magnetic resonance, 2(5), 1993, pp. 265-268
Citations number
26
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical","Physics, Condensed Matter
Journal title
Solid state nuclear magnetic resonance → ACNP
ISSN journal
09262040
Volume
2
Issue
5
Year of publication
1993
Pages
265 - 268
Database
ISI
SICI code
0926-2040(1993)2:5<265:ACOTHA>2.0.ZU;2-L
Abstract
The gauge-independent atomic orbital (GIAO) approach is used within th e coupled Hartree-Fock (CHF) approximation to compute the H-1 and N-14 NMR shielding constants in solid ammonia. A comparison with gaseous N H3 shows that (a) both shielding constants are decreased to values bel onging to the liquid state and (b) anisotropies of the two shielding c onstants are changing in opposite directions, i.e. a decrease for the nitrogen nucleus and an increase, smaller than the decrease, for the p rotons are observed.