An extension of the virial theorem for general wave functions

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Abstract

An extension of the virial theorem in the Born-Oppenheimer framework is presented, which is valid for arbitrary (not necessarily variational) wave functions built up by using finite local one-electron basis sets. It permits to define explicitly the terms causing deviations from the 'ideal' virial ratio; the standard formulations of the virial theorem can also be obtained from it as special cases.

Original languageEnglish
Pages (from-to)221-226
Number of pages6
JournalChemical Physics Letters
Volume449
Issue number1-3
DOIs
Publication statusPublished - Nov 26 2007

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ASJC Scopus subject areas

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

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