Calculation of the vibrational dependence of the electric field gradient in HD

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

Research output: Contribution to journalArticle

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We calculate the deuterium electric field gradient in the HD and D 2 molecules at various internuclear separations by making use of a previously proposed variation - perturbation method. We calculate DEFG values at internuclear separations R = 1.2, 1.3, 1.4, 1.5, and 1.6. We also calculate the average values for the vibrational ground state v = 0 and for the vibrational states J = 0, J = 1, and J = 2 of the HD and D2 molecules. The vibrational averaged DEFG value is very close to the equilibrium value at R = 1.4 due to accidental cancellation of different contributions. The difference between our result and other theoretical values is about 2.5%.

Original languageEnglish (US)
Pages (from-to)3159-3162
Number of pages4
JournalThe Journal of Chemical Physics
Issue number5
Publication statusPublished - Jan 1 1988


All Science Journal Classification (ASJC) codes

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

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