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Acceptor switching and axial rotation of the water dimer in matrices, observed by infrared spectroscopy.

Ceponkus, J; Uvdal, Per LU and Nelander, Bengt LU (2010) In Journal of Chemical Physics 133(7).
Abstract
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.... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
133
issue
7
publisher
American Institute of Physics
external identifiers
  • wos:000281154200011
  • pmid:20726636
  • scopus:77956093490
ISSN
0021-9606
DOI
10.1063/1.3460457
language
English
LU publication?
yes
id
a8889d5e-1408-4119-8c8f-5034b375ba42 (old id 1665169)
date added to LUP
2010-09-08 15:41:00
date last changed
2018-06-17 03:00:08
@article{a8889d5e-1408-4119-8c8f-5034b375ba42,
  abstract     = {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.},
  articleno    = {074301},
  author       = {Ceponkus, J and Uvdal, Per and Nelander, Bengt},
  issn         = {0021-9606},
  language     = {eng},
  number       = {7},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Acceptor switching and axial rotation of the water dimer in matrices, observed by infrared spectroscopy.},
  url          = {http://dx.doi.org/10.1063/1.3460457},
  volume       = {133},
  year         = {2010},
}