Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH3CHFCl

M. Pernpointner, P. Schwerdtfeger*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

2 Citations (Scopus)
Original languageEnglish
Pages (from-to)141-145
Number of pages5
JournalChemical Physics Letters
Volume316
Issue number1-2
DOIs
Publication statusPublished - 7-Jan-2000

Keywords

  • NUCLEAR-QUADRUPOLE MOMENTS
  • POINT-CHARGE MODEL
  • RELATIVISTIC THEORIES
  • EXPECTATION VALUES
  • COUPLED-CLUSTER
  • DOUGLAS-KROLL
  • H-2 NUCLEI
  • PREDICTION
  • OPERATORS
  • ATOMS

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