N_2-O_2二聚物分子间相互作用势的第一性原理计算(英文)

First-principles calculations for intermolecular interaction potentials of N_2-O_2 dimer

原子间及分子间的范德瓦尔斯相互作用在分子结构和固体结构起着非常重要的作用.在本文中,我们通过基于密度泛函理论的CPMD代码研究了氮气与氧气的分子间相互作用势,所得结果与实验相符合.在本工作中,我们采用了最新且有效的范德瓦尔斯修正描述了至今还没有理论研究的氮气与氧气二聚物的分子间相互作用势.

Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. In this paper, the intermolecular interaction potentials of the N2-O2 dimer are investigated by using the CPMD code in the frame of density functional theory （DFT）. The results are consistent with experiments. In this work, we have used the latest available van der Waals corrections to density functional theory calculations to describe the intermolecular interaction for the N2-O2 dimer, which has not been theoretically studied so far.