DOI: 10.1063/1.479534. A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide

A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide

10.1063/1.479534

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calculations using the Becke 3 parameter Lee–Yang–Parr (B3LYP) hybrid functional and multiconfigurational second order perturbation theory (CASPT2) calculations, both using large basis sets, are performed for a wide range of geometries (8145 DFT and 5310 CASPT2 single-point energies). We use a combined data set of mostly DFT with additional CASPT2 ab initio points and the complete CASPT2 surface to fit a total of four different 6D analytical representations. The resulting potentials contain 70–76 freely adjusted parameters and represent the ground state PES up to 40000 cm−1 above the equilibrium energy with a standard deviation of 100–107 cm−1 without any important artifacts. One of the model surfaces is further empirically refined to match the bond dissociation energy D0 for HOOH→2OH. The potentials are designed for energy regions accessible by vibrational fundamental and overtone spectroscopy including the dissociation channel into hydroxyl radicals. Characteristic properties of the model surfaces are investigated by means of stationary point analyses, torsional barrier heights, harmonic frequencies, low-dimensional cuts and minimum energy paths for dissociation. Overall good agreement with high-level ab initio calculations, especially for the CASPT2 based potentials, is achieved. The drastic change in geometry at intermediate O–O distances, which reflects the transition from covalent to hydrogen bonding, is reproduced quantitatively. We calculate fully 6D anharmonic zero point energies and ground state torsional splittings with the diffusion quantum Monte Carlo method in perfect agreement, within statistical error bars, with experiment for the CASPT2 based potentials. Variational vibrational calculations in the (4+2)D adiabatic approximation yield energy levels and torsional splittings from the ground state up to predissociative states, satisfactorily reproducing the experimental transition wavenumbers.

Bibliography

Kuhn, B., Rizzo, T. R., Luckhaus, D., Quack, M., & Suhm, M. A. (1999). A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide. The Journal of Chemical Physics, 111(6), 2565â2587.

Authors 5

Bernd Kuhn (first)
Thomas R. Rizzo (additional)
David Luckhaus (additional)
Martin Quack (additional)
Martin A. Suhm (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:17 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 12:09 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 3:26 p.m.)
Issued	26 years ago (Aug. 8, 1999)
Published	26 years ago (Aug. 8, 1999)
Published Print	26 years ago (Aug. 8, 1999)

Funders 0

None

BibTeX

@article{Kuhn_1999, title={A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide}, volume={111}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.479534}, DOI={10.1063/1.479534}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kuhn, Bernd and Rizzo, Thomas R. and Luckhaus, David and Quack, Martin and Suhm, Martin A.}, year={1999}, month=aug, pages={2565–2587} }

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  "abstract": "<jats:p>We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calculations using the Becke 3 parameter Lee\u2013Yang\u2013Parr (B3LYP) hybrid functional and multiconfigurational second order perturbation theory (CASPT2) calculations, both using large basis sets, are performed for a wide range of geometries (8145 DFT and 5310 CASPT2 single-point energies). We use a combined data set of mostly DFT with additional CASPT2 ab initio points and the complete CASPT2 surface to fit a total of four different 6D analytical representations. The resulting potentials contain 70\u201376 freely adjusted parameters and represent the ground state PES up to 40000 cm\u22121 above the equilibrium energy with a standard deviation of 100\u2013107 cm\u22121 without any important artifacts. One of the model surfaces is further empirically refined to match the bond dissociation energy D0 for HOOH\u21922OH. The potentials are designed for energy regions accessible by vibrational fundamental and overtone spectroscopy including the dissociation channel into hydroxyl radicals. Characteristic properties of the model surfaces are investigated by means of stationary point analyses, torsional barrier heights, harmonic frequencies, low-dimensional cuts and minimum energy paths for dissociation. Overall good agreement with high-level ab initio calculations, especially for the CASPT2 based potentials, is achieved. The drastic change in geometry at intermediate O\u2013O distances, which reflects the transition from covalent to hydrogen bonding, is reproduced quantitatively. We calculate fully 6D anharmonic zero point energies and ground state torsional splittings with the diffusion quantum Monte Carlo method in perfect agreement, within statistical error bars, with experiment for the CASPT2 based potentials. Variational vibrational calculations in the (4+2)D adiabatic approximation yield energy levels and torsional splittings from the ground state up to predissociative states, satisfactorily reproducing the experimental transition wavenumbers.</jats:p>",
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