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Calculation of the deuterium electric field gradient in DF.
- Source :
-
Journal of Chemical Physics . 5/15/1986, Vol. 84 Issue 10, p5639. 6p. - Publication Year :
- 1986
-
Abstract
- 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 q0D (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%. [ABSTRACT FROM AUTHOR]
- Subjects :
- *DEUTERIUM
*ELECTRIC fields
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 84
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 7643196
- Full Text :
- https://doi.org/10.1063/1.450820