The equilibrium structure of hydrogen peroxide

Joshua H. Baraban, P. Bryan Changala, John F. Stanton

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The equilibrium structure of hydrogen peroxide is completely determined for the first time. Recent isotopically substituted data is combined with the results of rovibrational variational calculations to yield a complete semi-experimental structure, which is in excellent agreement with high level ab initio calculated structures. In addition to numerically exact variational calculations, we also investigate the accuracy of approximate rovibrational predictions based on second order vibrational Møller-Plesset perturbation theory with curvilinear coordinates.

Original languageEnglish
Pages (from-to)92-95
Number of pages4
JournalJournal of Molecular Spectroscopy
Volume343
DOIs
StatePublished - 1 Jan 2018

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry

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