Vibrational analysis for the nuclear-electronic orbital method

Tzvetelin Iordanov, Sharon Hammes-Schiffer

Research output: Contribution to journalArticlepeer-review

Abstract

The methodology to perform a nuclear-electronic orbital (NEO) vibrational analysis is presented and discussed the physical implications of such an analysis. The methodology involves the calculation of a numerical Hessian, the projection of this Hessian to remove the overall translational and rotational motions, and the diagonalization of the projected Hessian to determine the harmonic vibrational frequencies corresponding to the classical nuclei. The analysis of these frequencies allows the characterization of stationary points on the NEO potential energy surface.

Original languageEnglish (US)
Pages (from-to)9489-9496
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number21
DOIs
StatePublished - Jun 1 2003

ASJC Scopus subject areas

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

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