Zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline

Olivier Quinet, Benoît Champagne, Bernard Kirtman

Research output: Contribution to journalArticlepeer-review

Abstract

The first-order zero-point vibrational averaging correction for second harmonic generation in para-nitroaniline has been determined analytically at the time-dependent Hartree-Fock level of approximation using schemes based on the 2n + 1 rule and the interchange relations. This correction may represent a large contribution to the total β(-2ω; ω, ω) response for high frequencies.

Original languageEnglish
Pages (from-to)199-207
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume633
Issue number2-3
DOIs
Publication statusPublished - 29 Aug 2003

Keywords

  • para-Nitroaniline
  • Second harmonic generation
  • Time-dependent Hartree-Fock
  • Zero-point vibrational averaging

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