The equilibrium structure of hydrogen peroxide

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

doi:10.1016/j.jms.2017.09.014

The equilibrium structure of hydrogen peroxide

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

21 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 language	English
Pages (from-to)	92-95
Number of pages	4
Journal	Journal of Molecular Spectroscopy
Volume	343
DOIs	https://doi.org/10.1016/j.jms.2017.09.014
State	Published - 1 Jan 2018

ASJC Scopus subject areas

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

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10.1016/j.jms.2017.09.014

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title = "The equilibrium structure of hydrogen peroxide",

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 M{\o}ller-Plesset perturbation theory with curvilinear coordinates.",

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AB - 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.

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The equilibrium structure of hydrogen peroxide

Abstract

ASJC Scopus subject areas

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