Calculation of the deuterium electric field gradient in DF

Hae-Won Kim, Hendrik F. Hameka, Daniel Zeroka

Research output: Contribution to journalArticle

7 Citations (Scopus)

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 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%.

Original languageEnglish (US)
Pages (from-to)5639-5644
Number of pages6
JournalThe Journal of Chemical Physics
Volume84
Issue number1
StatePublished - Dec 1 1985

Fingerprint

deuterium fluorides
Deuterium
deuterium
Electric fields
gradients
electric fields
Molecular orbitals
self consistent fields
molecular orbitals
orbitals
perturbation
Molecules
nuclei
evaluation
molecules

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Kim, Hae-Won ; Hameka, Hendrik F. ; Zeroka, Daniel. / Calculation of the deuterium electric field gradient in DF. In: The Journal of Chemical Physics. 1985 ; Vol. 84, No. 1. pp. 5639-5644.
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Kim, H-W, Hameka, HF & Zeroka, D 1985, 'Calculation of the deuterium electric field gradient in DF', The Journal of Chemical Physics, vol. 84, no. 1, pp. 5639-5644.

Calculation of the deuterium electric field gradient in DF. / Kim, Hae-Won; Hameka, Hendrik F.; Zeroka, Daniel.

In: The Journal of Chemical Physics, Vol. 84, No. 1, 01.12.1985, p. 5639-5644.

Research output: Contribution to journalArticle

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T1 - Calculation of the deuterium electric field gradient in DF

AU - Kim, Hae-Won

AU - Hameka, Hendrik F.

AU - Zeroka, Daniel

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