Details
| Original language | English |
|---|---|
| Pages (from-to) | 118-128 |
| Number of pages | 11 |
| Journal | Journal of molecular spectroscopy |
| Volume | 242 |
| Issue number | 2 |
| Publication status | Published - Apr 2007 |
Abstract
Experimental and theoretical analyses of the hyperfine structure of the non-rigid water dimer (H2O)2 were carried out. Measurements were performed with an FT-MW spectrometer allowing us to resolve most of the hyperfine components. Eight hyperfine patterns were recorded involving rotational-tunneling sublevels with J ≤ 2. Hyperfine patterns were analyzed accounting for the magnetic spin-rotation and spin-spin hyperfine couplings. Symmetry adapted nuclear spin wavefunctions were built to account for the interaction of the hyperfine coupling with the large amplitude motions displayed by the water dimer and to build total rotational-tunneling-hyperfine wavefunctions obeying the Pauli exclusion principle. This accounts for the strong dependence of the hyperfine patterns on the symmetry species of the rotational-tunneling sublevels. These theoretical results were used to perform individual and global analyses of the hyperfine patterns. The latter analysis yields values for some of the components of the spin-rotation coupling tensors.
Keywords
- Hyperfine structure, Large amplitude motion, Magnetic hyperfine coupling, Microwave spectrum, Rotational spectrum, Spin-rotation coupling, Spin-spin coupling, Supersonic-jet expansion, Water dimer
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of molecular spectroscopy, Vol. 242, No. 2, 04.2007, p. 118-128.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Hyperfine coupling and large amplitude motions interaction in the water dimer
AU - Coudert, L. H.
AU - Caminati, W.
AU - Schnell, M.
AU - Grabow, J. U.
N1 - Funding Information: The authors are very grateful to Prof. Jean-Marie Flaud for critically reading the manuscript. Funding by the Deutsche Forschungsgemeinschaft (DFG) and the Land Niedersachsen is gratefully acknowledged. J.-U.G. and W.C. thank the Deutsche Akademische Austauschdienst (DAAD) and the Ministero dell’Instruzione, dell’Universita e della Ricerca (MIUR) for support within the bilateral Project PPP D/0231300 and VIGONI 2003 21-2002, respectively.
PY - 2007/4
Y1 - 2007/4
N2 - Experimental and theoretical analyses of the hyperfine structure of the non-rigid water dimer (H2O)2 were carried out. Measurements were performed with an FT-MW spectrometer allowing us to resolve most of the hyperfine components. Eight hyperfine patterns were recorded involving rotational-tunneling sublevels with J ≤ 2. Hyperfine patterns were analyzed accounting for the magnetic spin-rotation and spin-spin hyperfine couplings. Symmetry adapted nuclear spin wavefunctions were built to account for the interaction of the hyperfine coupling with the large amplitude motions displayed by the water dimer and to build total rotational-tunneling-hyperfine wavefunctions obeying the Pauli exclusion principle. This accounts for the strong dependence of the hyperfine patterns on the symmetry species of the rotational-tunneling sublevels. These theoretical results were used to perform individual and global analyses of the hyperfine patterns. The latter analysis yields values for some of the components of the spin-rotation coupling tensors.
AB - Experimental and theoretical analyses of the hyperfine structure of the non-rigid water dimer (H2O)2 were carried out. Measurements were performed with an FT-MW spectrometer allowing us to resolve most of the hyperfine components. Eight hyperfine patterns were recorded involving rotational-tunneling sublevels with J ≤ 2. Hyperfine patterns were analyzed accounting for the magnetic spin-rotation and spin-spin hyperfine couplings. Symmetry adapted nuclear spin wavefunctions were built to account for the interaction of the hyperfine coupling with the large amplitude motions displayed by the water dimer and to build total rotational-tunneling-hyperfine wavefunctions obeying the Pauli exclusion principle. This accounts for the strong dependence of the hyperfine patterns on the symmetry species of the rotational-tunneling sublevels. These theoretical results were used to perform individual and global analyses of the hyperfine patterns. The latter analysis yields values for some of the components of the spin-rotation coupling tensors.
KW - Hyperfine structure
KW - Large amplitude motion
KW - Magnetic hyperfine coupling
KW - Microwave spectrum
KW - Rotational spectrum
KW - Spin-rotation coupling
KW - Spin-spin coupling
KW - Supersonic-jet expansion
KW - Water dimer
UR - http://www.scopus.com/inward/record.url?scp=34250322238&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2007.02.014
DO - 10.1016/j.jms.2007.02.014
M3 - Article
AN - SCOPUS:34250322238
VL - 242
SP - 118
EP - 128
JO - Journal of molecular spectroscopy
JF - Journal of molecular spectroscopy
SN - 0022-2852
IS - 2
ER -