吸附在纳米多孔材料中的H $_2$的转动振动频率和红外强度的第一性原理研究
First-principles approach to rotational-vibrational frequencies and infrared intensity for H$_2$ adsorbed in nanoporous materials
摘要：
利用van der Waals密度泛函理论计算了H $_2$在金属-有机骨架中的吸附位和低转动振动能级.由于键拉伸的诱导偶极子被发现准确地给出了第一性原理驱动的近似使用最大本地化的Wannier函数分析。RV跃迁的复杂光谱中的谱线的强度和位置与实验合理地一致，特别是解释了实验中神秘地丢失的仲氢的主要谱线。
英文摘要：
The absorption sites and the low-lying rotational and vibrational (RV) energy states for H$_2$ adsorbed within a metal-organic framework are calculated via van der Waals density functional theory. The induced dipole due to bond stretching is found to be accurately given by a first-principles driven approximation using maximally-localized-Wannier-function analysis. The strengths and positions of lines in the complex spectra of RV transitions are in reasonable agreement with experiment, and in particular explain the experimentally mysteriously missing primary line for para hydrogen.
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