Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate

被引:13
作者
Valdes, Alvaro [1 ]
Kroes, Geert-Jan [1 ]
机构
[1] Leiden Univ, Leiden Inst Chem, Gorlaeus Labs, NL-2300 RA Leiden, Netherlands
关键词
SMALL DODECAHEDRAL CAGE; PHASE-EQUILIBRIUM MEASUREMENTS; HYDROGEN-STORAGE; PRODUCT REPRESENTATION; WATER CAVITIES; MONTE-CARLO; DYNAMICS; SIMULATIONS; ALGORITHM; SURFACES;
D O I
10.1039/c0cp01804j
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We report quantum dynamics calculations of the translation-rotation energy levels of one hydrogen molecule inside the small, medium and large cages of the structure H clathrate hydrate. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method. Some low-lying states are computed for para-H-2, ortho-H-2, para-D-2, ortho-D-2 and HD, by block improved relaxation.
引用
收藏
页码:2935 / 2944
页数:10
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