Abstract
A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H2O)2 · D2O and (D2O)2 · H2O is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D2O)3 and (H2O)3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate eu and eg torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H2O)2 · D2O ((D2O)2 · H2O) are pseudorotational states. The lowest torsional excitation of (D2O)2 · H2O is predicted to lie at only 1.6 cm-1.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 318-328 |
| Number of pages | 11 |
| Journal | Chemical Physics Letters |
| Volume | 261 |
| Issue number | 3 |
| DOIs | |
| State | Published - Oct 18 1996 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'Three-dimensional model treatment of the torsional levels of isotopic water trimers'. Together they form a unique fingerprint.
Cite this
Sabo, D., Bačić, Z., Graf, S., & Leutwyler, S. (1996). Three-dimensional model treatment of the torsional levels of isotopic water trimers. Chemical Physics Letters, 261(3), 318-328. https://doi.org/10.1016/0009-2614(96)00984-0