Ab initio calculations and experimental measurement of the deuterium quadrupole coupling constant in Na[sub 2]PDO[sub 3]

Journal Article · Thu Nov 28 00:00:00 EST 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100177a034· OSTI ID:6923624

Trudeau, J D; Schwartz, J L; Farrar, T C ^[1]

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1. Univ. of Wisconsin, Madison (United States)

The deuterium quadrupole coupling constant, [chi][sub D], in the PDO[sub 3][sup 2[minus]] anion has been measured in solution by NMR spin-lattice (T[sub 1]) relaxation time measurements and it has been calculated via ab initio methods. The experimental value of 94.7 [plus minus] 0.5 kHz is in excellent agreement with the ab initio value of 95.0 kHz. The activation energy for the ion reorientation is 2.23 [plus minus] 0.01 kJ mol[sup [minus]1].

• OSTI ID: 6923624
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 95:24; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEUTERIUM COMPOUNDS
COUPLING CONSTANTS
PHOSPHORUS OXIDES
ACTIVATION ENERGY
ANIONS
EXPERIMENTAL DATA
MATHEMATICAL MODELS
NUCLEAR MAGNETIC RESONANCE
RELAXATION TIME
SODIUM COMPOUNDS
THEORETICAL DATA
ALKALI METAL COMPOUNDS
CHALCOGENIDES
CHARGED PARTICLES
DATA
ENERGY
HYDROGEN COMPOUNDS
INFORMATION
IONS
MAGNETIC RESONANCE
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PHOSPHORUS COMPOUNDS
RESONANCE
400202* - Isotope Effects
Isotope Exchange
& Isotope Separation