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

Ben-Gurion University of the Negev

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

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	American 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

All Science Journal Classification (ASJC) codes

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

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10.1016/j.jms.2017.09.014

Cite this

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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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AU - Changala, P. Bryan

AU - Stanton, John F.

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N2 - 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.

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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DO - 10.1016/j.jms.2017.09.014

M3 - Article

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VL - 343

SP - 92

EP - 95

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

ER -

The equilibrium structure of hydrogen peroxide

Abstract

All Science Journal Classification (ASJC) codes

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