Rovibrational states of a tetrahedral molecule in a hexagonal close-packed crystal
Rovibrational states of a tetrahedral molecule in a hexagonal close-packed crystal
复制标题
六方密排晶体中四面体分子的旋转振动态
DOI：
10.1063/1.475084
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发表时间：
1997
影响因子：
4.4
通讯作者：
T. Momose
中科院分区：
文献类型：
--
作者：
T. Momose
用扩展群论研究了D3h对称场中四面体分子的振动-旋转态。构造了地面的对称自旋波函数和三阶简并激振态。明确地推导了六方密排晶体中四面体分子的晶体场势。作为算例，计算了甲烷在固体准氢中的旋转振动能态。光学选择规则也从该理论推导出来。
The vibration-rotation states of a tetrahedral molecule in a field of D3h symmetry are studied by an extended group theory. Symmetry adapted rotational wave functions for the ground and the triply degenerate excited vibrational states are constructed. The crystal field potential is derived explicitly for a tetrahedral molecule in a hexagonal close-packed crystal. As an example, the rovibrational energy states of methane in solid parahydrogen are computed. Optical selection rules are also derived from the theory.