Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues-Reference-Cited by-同舟云学术

Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues

Published:2020 Issue:42 Volume:22 Page:24257-24269
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tajti Attila¹²³⁴⁵^ORCID,Szalay Péter G.¹²³⁴⁵^ORCID,Kochanov Roman⁶⁷⁸⁹¹⁰^ORCID,Tyuterev Vladimir G.⁶⁷⁸¹¹¹²^ORCID

Affiliation:

1. ELTE Eötvös Loránd University

2. Institute of Chemistry

3. Laboratory of Theoretical Chemistry

4. Budapest 112

5. Hungary

6. Tomsk State Research University

7. Laboratory of Quantum Mechanics and Radiative Processes

8. Russia

9. V.E. Zuev Institute of Atmospheric Optics

10. Russian Academy of Sciences

11. Université de Reims

12. Groupe de Spectrométrie Moléculaire et Atmosphérique

Abstract

The accuracy of variationally calculated vibrational levels of ozone can be greatly improved by adding diagonal Born–Oppenheimer correction to the best available ab initio potential.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02457K

Reference98 articles.

1. The vibrational energies of ozone up to the dissociation threshold: Dynamics calculations on an accurate potential energy surface

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3. Ozone spectroscopy in the electronic ground state: High-resolution spectra analyses and update of line parameters since 2003