Deuteron Quadrupole Coupling Constant in CH3D

Publisher Website
Google Scholar
Abstract
The deuteron electric‐field gradient qD and quadrupole coupling constant (eqQ/h)D for CH3D have been calculated from extended basis‐set LCAO‐MO‐SCF wavefunctions determined by Woznick for this system. Comparison of the results for different wavefunctions and different distances suggest that a reasonable theoretical estimate is (eqQ/h)D=210±30 kc/sec. Since this disagrees significantly with the present experimental estimate [(eqQ/h)D=100±50 kc/sec], a more refined measurement would be desirable. Simplified schemes are examined for calculating (eqQ/h)D with neglect of three‐center integrals or introduction of a two‐center model; errors of 5% to 20% result.