A coupled three-dimensional model calculation of the low-frequency large-amplitude intermolecular torsional states in (H2O)3 and (D2O)3 is presented, based on the analytical modEPEN intermolecular potential surface and a three-dimensional discrete variable representation approach. The lowest torsional levels of both (H2O)3 and (D2O)3 lie above the sixfold (upd) torsional barrier. The first eight (eleven) torsions of (H2O)3 ((D2O)3) are pseudorotational states. The 'radial' and 'polar' torsional fundamental frequencies are predicted at 151 and 160 cm-1 for (D2O)3, and for (H2O)3 at 185.0 and 185.3 cm-1, respectively. Each of these in turn support a ladder of pseudorotational levels.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry