We report theoretical results of the electric field gradient at the position of the deuterium nucleus in the DF molecule. The purpose of the calculation is the evaluation of a correction term to the expectation value of the electric field gradient with respect to a linear combination of atomic orbitals-molecular orbital self-consistent field (LCAO-MO SCF) function proposed by Ransil. Our method is based on a variation-perturbation method that was proposed previously. The expectation value of qD0 (el) is qD=-2.8964, the corrected value is qD (el)=-2.9056, and the experimental value is qD (exp)=-2.9241 (all values are expressed in terms of atomic units). The difference between our theoretical value and the experimental result is 0.6%.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry