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Title: Non-rigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5)

The character table of the fully non-rigid water pentamer, (H{sub 2}O){sub 5} is derived for the first time. The group of all feasible permutations is the wreath product group S{sub 5}[S{sub 2}] and it consists of 3840 operations divided into 36 conjugacy classes and irreducible representations. We have shown that the full character table can be constructed using elegant matrix type generator algebra. The character table has been applied to the water pentamer by obtaining the nuclear spin statistical weights of the rovibronic levels and tunneling splittings of the fully non-rigid pentamer. We have also obtained the statistical weights and tunneling splittings of a semi-rigid deuterated pentamer that exhibits pseudo rotation with an averaged C{sub 5h}(G{sub 10}) symmetry used in the assignment of vibration-rotation-tunneling spectra . The correlation tables have been constructed for the semirigid (G{sub 10}) to non-rigid (G{sub 3840}) groups for the rotational levels and tunneling levels. The nuclear spin statistical weights have also been derived for both the limits.
Authors:
Publication Date:
OSTI Identifier:
15013980
Report Number(s):
UCRL-JRNL-202191
Journal ID: ISSN 1089-5639; JPCAFH; TRN: US200803%%894
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Published in: Journal of Physical Chemistry A, vol. 108, no. 26, June 4, 2004, pp. 5527-5536; Journal Volume: 108; Journal Issue: 26
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGEBRA; GROUP THEORY; IRREDUCIBLE REPRESENTATIONS; ROTATION; SPECTRA; SPIN; STATISTICS; SYMMETRY; TUNNELING; WATER