Calculation of the deuterium electric field gradients in HD and LiD using a variation-perturbation method with a Gaussian basis set

Hae-Won Kim, James O. Jensen, Hendrik F. Hameka

Research output: Contribution to journalArticlepeer-review

Abstract

We present calculations of the deuterium electric field gradients in the HD and LiD molecules obtained with a variation-perturbation method using Gaussian atomic orbitals. The differences between our theoretical values and the corresponding experimental or best calculated values are 2%. We conclude that high accuracy can be obtained with the variation-perturbation method using either Gaussian or Slater orbitals.

Original languageEnglish (US)
Pages (from-to)285-289
Number of pages5
JournalTheoretica Chimica Acta
Volume76
Issue number4
DOIs
StatePublished - Jul 1 1989

All Science Journal Classification (ASJC) codes

  • Chiropractics

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