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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate:Quantum Translation-Rotation Dynamics at Higher Excitation Energies
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Hydrogen Molecule in the Small Dodecahedral Cage of a Clathrate Hydrate:Quantum Translation-Rotation Dynamics at Higher Excitation Energies

机译：笼形水合物的小十二面体笼中的氢分子：高激发能下的量子平移-旋转动力学

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摘要

Higher-lying five-dimensional translation-rotation(T-R)eigenstates of a single p-H2 and o-D2 molecule confined inside the small dodecahedral(5~(12))cage of the structure II clathrate hydrate are calculated rigorously,as fully coupled,with the cage assumed to be rigid.The calculations cover the excitation energies up to and beyond the j=2 rotational level of the free molecule,356 cm~(-1)for H2 and 179 cm~(-1)for D2.It is found that 7 is a good quantum number for all the T-R states of p-H2,j=0 and j=2,considered.The same is not true for o-D2,where a number of T-R states in the neighborhood of the j=2 level show significant mixing of j=0 and j=2 rotational basis functions.The 5-fold degeneracy of the j=2 level of p-H2 is lifted completely due to the anisotropy of the cage environment,as is the 3-fold degeneracy of the j=1 level of o-H2 studied by us previously.Pure translational mode excitations with up to four quanta display negative anharmonicity,which was observed earlier for the translational fundamentals and their first overtones.The issues of assigning the combination states of p-H2 with excitations of two or all three translational modes,and of the strength of the mode coupling as a function of the excitation energy,are studied carefully for a range of quantum numbers.The average T-R energy of the encapsulated p-H2 is calculated as a function of temperature from 0 to 150 K.
机译：严格计算结构II笼形水合物的小十二面体（5〜（12））笼内的单个p-H2和o-D2分子的较高五维平移-旋转（TR）本征态计算涵盖了直至和超过自由分子j = 2旋转能级的激发能，H2为356 cm〜（-1），D2为179 cm〜（-1）。发现对于p-H2，j = 0和j = 2的所有TR态，7是一个好的量子数。对于o-D2，情况并非如此，其中o的D态在p-H2附近。 j = 2水平显示j = 0和j = 2旋转基函数的显着混合。由于笼环境的各向异性，p-H2 j = 2水平的5倍简并性被完全提升。先前我们研究过o-H2的j = 1的3倍简并性。纯平移模式激发具有最多四个量子表现出负非谐性，这在反式仔细研究了在一定范围内为p-H2的结合态分配两个或全部三个平移模态的激发以及模态耦合强度与激发能的关系的问题。封装的p-H2的平均TR能量是温度从0到150 K的函数。

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