Nonrigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5)
Abstract
The character table of the fully nonrigid 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 nonrigid pentamer. We have also obtained the statistical weights and tunneling splittings of a semirigid deuterated pentamer that exhibits pseudo rotation with an averaged C{sub 5h}(G{sub 10}) symmetry used in the assignment of vibrationrotationtunneling spectra . The correlation tables have been constructed for the semirigid (G{sub 10}) to nonrigid (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:
 Research Org.:
 Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
 Sponsoring Org.:
 USDOE
 OSTI Identifier:
 15013980
 Report Number(s):
 UCRLJRNL202191
Journal ID: ISSN 10895639; JPCAFH; TRN: US200803%%894
 DOE Contract Number:
 W7405ENG48
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Published in: Journal of Physical Chemistry A, vol. 108, no. 26, June 4, 2004, pp. 55275536; Journal Volume: 108; Journal Issue: 26
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALGEBRA; GROUP THEORY; IRREDUCIBLE REPRESENTATIONS; ROTATION; SPECTRA; SPIN; STATISTICS; SYMMETRY; TUNNELING; WATER
Citation Formats
Balasubramanian, K. Nonrigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5). United States: N. p., 2004.
Web.
Balasubramanian, K. Nonrigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5). United States.
Balasubramanian, K. 2004.
"Nonrigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5)". United States.
doi:. https://www.osti.gov/servlets/purl/15013980.
@article{osti_15013980,
title = {Nonrigid Group Theory, Tunneling Splittings and Nuclear Spin Statistics of Water Pentamer: (H2O5)},
author = {Balasubramanian, K},
abstractNote = {The character table of the fully nonrigid 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 nonrigid pentamer. We have also obtained the statistical weights and tunneling splittings of a semirigid deuterated pentamer that exhibits pseudo rotation with an averaged C{sub 5h}(G{sub 10}) symmetry used in the assignment of vibrationrotationtunneling spectra . The correlation tables have been constructed for the semirigid (G{sub 10}) to nonrigid (G{sub 3840}) groups for the rotational levels and tunneling levels. The nuclear spin statistical weights have also been derived for both the limits.},
doi = {},
journal = {Published in: Journal of Physical Chemistry A, vol. 108, no. 26, June 4, 2004, pp. 55275536},
number = 26,
volume = 108,
place = {United States},
year = 2004,
month = 2
}

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