期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3460457
关键词
hydrogen bonds; liquid theory; molecular dynamics method; molecular moments; water
资金
- Swedish Research Council (VR)
- Crafoord and Carl Trygger Foundations
Several isotopologues of the water dimer have been studied in different matrices (Ne, Ar, Kr, and p-H(2)) at very low temperatures. A fine structure, which is more or less matrix independent and very similar for different intramolecular fundamentals of the same isotopologic dimer, is present on the high wavenumber side of the main component. The bound OD (OH) stretches of the donor have temperature dependent components. The fine structure and temperature dependency is interpreted as evidence for acceptor switching and rotation of the water dimer around its O-O axis in the matrices studied here. The slow nuclear spin equilibration in H(2)O inhibits the thermal equilibration between the acceptor switching states in H(2)O-DOH and H(2)O-DOD. The condensed environment slows down the acceptor switching rate compared to the gas phase. The antisymmetric stretch of the proton acceptor is assigned by combining information from different matrices with the rotation-acceptor switching model. (C) 2010 American Institute of Physics. [doi:10.1063/1.3460457]
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