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中文摘要：
通过对比分析煤分子5大结构模型特征,结合煤样红外光谱实验数据及van der Waals力作用半径,构建了煤大分子骨架模型以及煤对CH4吸附的量子动力学模型;采用量子化学Hartree-Fock方法,在6-311G基组上对煤分子及甲烷分子结构进行了优化,通过煤大分子骨架模型的Mulliken atomic charges分析,由煤分子电负性最大的原子为吸附中心,并在不同的吸附距离下对吸附模型进行优化,得到了吸附平衡态的几何构型以及吸附能与吸附距离的关系.
英文摘要：
Based on quantum chemistry Hartree Fock method with 6-311G set,by comparing the five coal samples with FTIR data,a simplified model for coal molecule that takes van der Waals and affecting space into it was presented to investigate the kinetic mechanism of coal molecule to absorb methane molecule.According to the Mulliken atomic charges of the model of coal molecule studied the adsorption site,the geometry optimizations of absorbing balance state of coal methane was performed and the model was checked with different absorbing distances.
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