Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction

Olivier Quinet, Benoît Champagne, Bernard Kirtman

Research output: Contribution to journalArticle

Abstract

Analytical calculation of second derivatives of the dynamic electronic polarizability with respect to vibrational normal coordinates has been implemented at the TDHF level of approximation. Important simplifications are obtained by using the 2n + 1 rule and interchange relations. In application to small molecules the first-order ZPVA correction is found to have greater frequency dispersion than the electronic polarizability, but the former remains small in comparison. For the linear polyenes, C2nH2n+2 (n = 1-3), the percentage ZPVA correction decreases with chain length for all ℏω < 0.10 a.u.

Original languageEnglish
Pages (from-to)1920-1932
Number of pages13
JournalJournal of Computational Chemistry
Volume22
Issue number16
DOIs
Publication statusPublished - 1 Dec 2001

Keywords

  • Dynamic electronic polarizability
  • TDHF second derivatives
  • ZPVA correction

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