The molecular structures, binding energies, thermodynamic quantities, vibrational spectra, and electronic properties of water clusters from monomers to decamers were investigated. The zero-point vibrational effects of water clusters with dangling H atoms on the conformational stability by the O-H flapping or proton tunneling was approximately 0.5 kcal/mol. Results exhibited the monocyclic structures of water clusters from trimer to pentamer.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry