Journal Articles Physical Chemistry Chemical Physics Year : 2022

Theoretical study of the CO 2 –O 2 van der Waals complex: potential energy surface and applications

Abstract

A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant CO 2 –O 2 van der Waals complex is generated using ab initio methodology. Induced complexation shifts and second virial coefficient are also presented.
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Dates and versions

hal-04414989 , version 1 (24-01-2024)

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Yosra Ajili, Ernesto Quintas-Sánchez, Bilel Mehnen, Piotr Żuchowski, Filip Brzęk, et al.. Theoretical study of the CO 2 –O 2 van der Waals complex: potential energy surface and applications. Physical Chemistry Chemical Physics, 2022, 24 (47), pp.28984-28993. ⟨10.1039/d2cp04101d⟩. ⟨hal-04414989⟩

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