TY - JOUR
T1 - Three-dimensional model treatment of the torsional levels of isotopic water trimers
AU - Sabo, Dubravko
AU - Bačić, Zlatko
AU - Graf, Stephan
AU - Leutwyler, Samuel
N1 - Funding Information:
ZB and DS are grateful to the National Science Foundation for supporting this research through the Grant CHE-9312312. SG and SL gratefully acknowledge support by the Schweizerische Nationalfonds through grant no. 20-40669.94.
PY - 1996/10/18
Y1 - 1996/10/18
N2 - 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.
AB - 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.
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U2 - 10.1016/0009-2614(96)00984-0
DO - 10.1016/0009-2614(96)00984-0
M3 - Article
AN - SCOPUS:0030592421
VL - 261
SP - 318
EP - 328
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -