HArF和HArCl分子稳定性的从头算研究

Abinitio study on stability of HArF and HArCl

使用分子轨道从头算方法,在UMP2 6 31G水平上对HArF和HArCl分子的基态和过渡态的结构进行了几何优化.在G2理论框架下,计算的基态到过渡态的势垒值分别是108.86KJ MOL(HArF)和95.83KJ MOL(HArCl),这表明在合适的低温条件下有可能发现稳定的HArCl分子.

Abinitio calculations at the UMP2 and G2 theory levels were performed on the noble gascontaining compound HArF and HArCl. The calculation results indicate that the molecules should be metastable. The energy barrier between ground and transition state is 106.86KJmol-1 for HArF and 95.83 KJmol-1 for HArCl. The result suggests that it might be possible be observed stable HArCl molecules at low temperature.