Дослідження із перших принципів змішаних кластерів води і N, N´-диметилетилен сечовини

• Date: 2022
• Main Authors: Bende, A., Almásy, L.
• Format: Article
• Language: English
• Published: Publishing house "Academperiodika" 2022
• Subjects: -
• Online Access: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2022039
• Journal Title: Ukrainian Journal of Physics

Intermolecular interactions between a single water and two N,N'-dimethylethyleneurea (DMEU) molecules have been investigated using local and density-fitting approximations of the standard Møller–Plesset perturbation theory (DF-LMP2) with the aug-cc-pVTZ basis set. Six stable configurations have...