Calculation of deuterium NMR powder lineshapes. [NMR (nuclear magnetic resonance)]

Thesis/Dissertation · Fri Jan 01 04:00:00 EST 1993

OSTI ID:7270608

Lin, Ta-Hsien

Novel ways of collecting information about molecular motion in solids have been developed in this study of deuterium NMR spectral lineshapes behavior and spin-lattice relaxation. Based on Redfield theory and the Liouville equation an enhanced formalism describing time evolution of deuterium spin (I = 1) density operators have been used for lineshape calculations. The formalism includes exchange effects (jump motion) during the pulse and recovery periods, spin relaxation effects and effects of finite pulse widths. According to this formalism a Fortran program has been developed to calculate the inversion recovery quadrupole echo spectra which have successfully simulated the effects of z-magnetization transfer caused by slow (k < [omega][sub Q]) large-angle reorientational jumps on nonuniformly inverted powder patterns. The transfer of Z-magnetization observed in selectively perturbed spectra (hole-burning experiments) has also been successfully simulated. This work represents the first use of quantitative simulations of selectively perturbed deuterium powder patterns and the results demonstrate the potential of this technique for characterization of molecular motion in solids. Similarly, a formalism which includes dipolar interaction between deuterium and nitrogen (spin I = 1), reorientational jump motion, its effects on both [sup 14]N spin-lattice relaxation and deuterium transverse relaxation, and the effects of finite pulse width has been developed.

• Research Organization: California Univ., San Diego, CA (United States)
• OSTI ID: 7270608
• Country of Publication: United States
• Language: English

Related Subjects

664200 -- Spectra of Atoms &amp; Molecules &amp; their Interactions with Photons-- (1992-)
665100* -- Nuclear Techniques in Condensed Matter Physics -- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOLTZMANN-VLASOV EQUATION
DEUTERIUM
DIFFERENTIAL EQUATIONS
EQUATIONS
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MAGNETIC RESONANCE
NUCLEAR MAGNETIC RESONANCE
NUCLEI
ODD-ODD NUCLEI
PARTIAL DIFFERENTIAL EQUATIONS
POWDERS
RELAXATION
RESONANCE
SPECTRAL RESPONSE
SPIN-LATTICE RELAXATION
STABLE ISOTOPES