Deuteron magnetic resonance studies. Part 1.—Calculated deuteron quadrupole coupling constants for deuterium fluoride and chloride

Abstract

The deuteron quadrupole coupling constants of deuterium fluoride and deuterium chloride have been calculated for several wave-functions with extended basis sets using the Barnett and Coulson expansions to evaluate the necessary integrals. Values in DF of 363 ± 1 and 354 ±1 kc/sec at an internuclear distance of 0.917 Å were found from two wave-functions of Nesbet and 374 ± 10kc/sec at 0.915 Å from a one-centre wave-function of Moccia. In DCl, a wave-function of Scrocco and Tomasi gave a value of 213 ± 2 kc/sec. The agreement with experiment is discussed.