Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme

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A detailed analysis of the two- and three-body interaction energy components in water clusters containing up to 30 water molecules is performed at the M05-2X/6-311G** level of theory, using the “hierarchical” basis set superposition error (BSSE)-corrected energy decomposition scheme, VMFC(3), of Valiron and Mayer. We showed that the average BSSE-corrected two- and three-body interaction energy terms are about 74 to 80 and 20 to 26%, respectively, of the total BSSE-corrected interaction energy for all investigated clusters. It was observed that the three-body interaction energy component is significantly negative/positive if there are two H-bonds and one attraction/repulsion interaction energy in the corresponding trimer, respectively. Our calculations also revealed that the deformation energy of water molecules is dependent on their H-bonded environment. To assess the accuracy of the calculations presented here, benchmark calculations were carried out at the high, LNO-CCSD(T)/CBS, level of theory.

Original languageEnglish
Pages (from-to)171-177
Number of pages7
JournalJournal of Molecular Liquids
Publication statusPublished - Jul 1 2019


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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