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Three-dimensional model calculation of torsional levels of (H2O)3 and (D2O)3

✍ Scribed by Dubravko Sabo; Zlatko Bačić; Thomas Bürgi; Samuel Leutwyler

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 861 KB
Volume: 244
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00923-r

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✦ Synopsis

A coupled three-dimensional model calculation of the low-frequency large-amplitude intermolecular torsional states in (H20) 3 and (D20) 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 (H 20)3 and (D20) 3 lie above the sixfold (upd) torsional barrier. The first eight (eleven) torsions of (H20) 3 ((D20) 3) are pseudorotational states. The 'radial' and 'polar' torsional fundamental frequencies are predicted at 151 and 160 cm -1 for (D20)3, and for (H20) 3 at 185.0 and 185.3 cm-1, respectively. Each of these in turn support a ladder of pseudorotational levels.

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