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What is Luo 2022 PCCP Accepted about?

This study focuses on determining effective Lennard-Jones parameters for polyatomic molecules interacting with bath gases, addressing the challenges posed by molecular anisotropy. An iterative search algorithm is developed to find orientation-dependent collision diameters and well depths, and a new orientation-averaging rule is proposed to improve predictions. The findings enhance the understanding of intermolecular interactions and provide a new approach for accurately determining Lennard-Jones parameters

Author

mohamed salah

Language

EN