The nuclear-quadrupole-induced dipole moment of HD

✍ Scribed by Christopher J. Grayce; Robert A. Harris; Erwin L. Hahn

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 702 KB
• Volume: 147
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)85006-1

✦ Synopsis

We calculate in a simple MO way the dipole moment induced in HD by the nuclear quadrupole of the deuteron, as a function of the internuclear separation. We find a reversal of the direction of the dipole with increasing internuclear separation, for which we note indirect experimental evidence. As a check on the accuracy of our result we also calculate the electric field gradient induced at the D nucleus by an external electric field, per unit external field, which for exact theory would be exactly the same function. The form of the function so obtained is indeed similar -although not identical -to that for the dipole moment. The dipole moment at the equilibrium internuclear separation is z 0.075 atomic units per unit quadrupole moment, directed H-+D+. (For the measured quadrupole moment of the deuteron, this is %2x lo-" D.) However, we find the induced field gradient at the deuteron for this separation to be 0.094 atomic units per unit external field, in the opposite direction.