Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

• Published in: Condensed Matter Physics
• Date: 2007
• Main Authors: Amano, T., Sato, H., Sakaki, S.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2007
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/118894
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer / T. Amano, H. Sato, S. Sakaki // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 463-470. — Бібліогр.: 9 назв. — англ.

Ab initio Monte Carlo computations were carried out on H₂O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H₂O–H₂O interaction can be analyzed from the viewpoint of atom-atom interaction. The electronic polarization caused by the in...