Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO2 complex using a new PES

The intermolecular potential energy surface (PES) of He⋯CO2 van der Waals (vdW) complex was computed at the RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential was fitted to an exact mathematical model using the Legendre expansion method. The fitted PES model was then used to calculate t...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2023, Vol.25 (19), p.13521-13532
Hauptverfasser:	Nemati-Kande, Ebrahim, Aghababaei, Fatemeh, Sadeghi, Salar
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon dioxide Correlation Kinetic equations Mathematical models Molecular dynamics Potential energy Quantum mechanics Time correlation functions Virial coefficients Weighting methods
Online-Zugang:	Volltext
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