Theoretical evaluation of kinetic triple oxygen isotope fractionation during sulfite oxidation by atmospheric oxygen

Published: 17 November 2025| Version 1 | DOI: 10.17632/bvwvdjb5th.1
Contributor:
Xiaobin Cao

Description

The optimized geometries for SO32-, HSO4-, H2O, SO5•-, transition state, and O2, computed at the ωB97XD/6-311+G(2df,2p) level of theory and the key geometric parameters.

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Institutions

  • Nanjing University

Categories

Geochemistry

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