화학공학소재연구정보센터
Chemical Physics Letters, Vol.342, No.5-6, 631-635, 2001
Are H-He-Cl and H-Ne-Cl metastable species? A computational study
Ab initio calculations at the B3LYP, MP2 and CISD levels of theory were performed on the noble-gas-containing compounds H-He-Cl and H-Ne-Cl. The calculations indicate that the H-He-Cl molecule should be metastable with an activation barrier of 68 kJ mol(-1) at the CISD level for the lowest-energy fragmentation to HCl and He. However, similar calculations for H-Ne-Cl failed to locate a stable species except at the B3LYP level. This result suggests that it should be possible to generate and observe H-He-Cl at sufficiently low temperatures.