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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nonrigid Group Theory, Tunneling Splittings, and Nuclear Spin Statistics of Water Pentamer: (H_2O)_5
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Nonrigid Group Theory, Tunneling Splittings, and Nuclear Spin Statistics of Water Pentamer: (H_2O)_5

机译：五聚体的非刚性基团理论，隧道裂隙和核自旋统计：（H_2O）_5

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摘要

The character table of the fully nonrigid water pentamer, (H_2O)_5, is derived for the first time. The group of all feasible permutations is the wreath product group S_5[S_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 pseudorotation with an averaged C_(5h) (G_(10)) symmetry used in the assignment of vibration-rotation-tunneling spectra. It is also shown that the previously considered group G_(320) for water pentamer of feasible permutations is a subgroup of the full group and is the direct product of wreath product C_5[S_2] and the inversion group. The correlation tables have been constructed for the semirigid (G_(10)) to nonrigid (G_(3840)) groups for the rotational levels and tunneling levels. The nuclear spin statistical weights have also been derived for both the limits and through the use of subduced representations the corresponding information can be obtained for G(320) as well from G(3840).
机译：首次获得完全非刚性水五聚体（H_2O）_5的字符表。所有可行置换的组是花环乘积组S_5 [S_2]，它由3840个运算组成，分为36个共轭类和不可约表示。我们已经表明，可以使用优雅的矩阵类型生成器代数来构造完整的字符表。通过获得电子振动水平的核自旋统计权重和完全非刚性五聚体的隧穿分裂，将特性表应用于水五聚体。我们还获得了半刚性氘代五聚体的统计权重和隧穿分裂，该半刚性氘代五聚体表现出伪旋转，并具有平均C_（5h）（G_（10））对称性，用于分配振动旋转隧道光谱。还表明，先前考虑的用于可行排列的水五聚体的组G_（320）是整个组的子组，并且是花圈乘积C_5 [S_2]与反转组的直接乘积。已经针对旋转水平和隧道水平为半刚性（G_（10））到非刚性（G_（3840））组构造了相关表。还已经导出了极限的核自旋统计权重，并且通过使用归纳表示法，可以从G（3840）获得G（320）的相应信息。

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