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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Ab initio study of the simplest Criegee intermediate CH2OO: equilibrium structure, spectroscopic properties and

Lihan Chi1, Yanli Liu2, Meishan Wang3

  • 1Department of Applied Physics, School of Physics, Nanjing University of Science and Technology, 210094, Nanjing, Jiangsu, People's Republic of China.

Journal of Molecular Modeling
|October 10, 2025
PubMed
Abstract

Keywords:
Ab initio studyAnharmonic force fieldsCH2OOSpectroscopic constants

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