Three-dimensional model treatment of the torsional levels of isotopic water trimers

✍ Scribed by Dubravko Sabo; Zlatko Bačić; Stephan Graf; Samuel Leutwyler

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 821 KB
• Volume: 261
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00984-0

✦ Synopsis

A coupled three-dimensional model calculation of the low-frequency intermolecular torsional levels of the isotopically substituted water trimers (H20) 2 -D20 and (D20)2. H20 is presented, using the modEPEN torsional potential energy surface and a three-dimensional discrete variable representation approach. Relative to the pure trimers (D20) 3 and (H20) 3, the dynamical symmetry breaking leads to shifts of all torsional levels, as well as splittings of the degenerate e u and e s torsional levels of up to 20 cm-1. The lowest nine (eight) levels of (H20) 2 -D20 ((D20) 2 • H20) are pseudorotational states. The lowest torsional excitation of (D20) 2 • H20 is predicted to lie at only 1.6 cm-~.