The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH<sub>4</sub>)<sub>2</sub> and Ne<sub>2</sub>

The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH<sub>4</sub>)<sub>2</sub> and Ne<sub>2</sub>

We present a study of the intermolecular interactions in van der Waals complexes of methane and neon dimers within the framework of the CCSD method. This approach was implemented and applied to calculate and examine the behavior of the contracted two-particle reduced density matrix (2-RDM). It was d...

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Bibliographic Details
Main Authors: Bogdan Rutskoy, Georgiy Ozerov, Dmitry Bezrukov
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:International Journal of Molecular Sciences
Subjects:
density matrix
dispersion function
van der Waals complexes
bond functions
electronic correlation
Online Access:https://www.mdpi.com/1422-0067/25/3/1472

Internet

https://www.mdpi.com/1422-0067/25/3/1472

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