Theoretical study of the CO2–O2 van der Waals complex: potential energy surface and applications

A four-dimensional-potential energy surface (4D-PES) of the atmospherically relevant carbon dioxide–oxygen molecule (CO2–O2) van der Waals complex is mapped using the ab initio explicitly correlated coupled cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b), and...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-12, Vol.24 (47), p.28984-28993
Hauptverfasser:	Ajili, Yosra, Quintas-Sánchez, Ernesto, Mehnen, Bilel, Żuchowski, Piotr S, Brzęk, Filip, El-Kork, Nayla, Gacesa, Marko, Dawes, Richard, Hochlaf, Majdi
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon dioxide Chemistry INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Mathematical analysis Physics Potential energy Temperature dependence Thermophysical properties Virial coefficients
Online-Zugang:	Volltext
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