화학공학소재연구정보센터
Chemical Physics Letters, Vol.352, No.1-2, 91-98, 2002
Theoretical prediction of the lifetime of the metastable helium compound: HHeF
Ab initio electronic structure calculations at the multi-reference configuration interaction level of theory have been performed for the He-containing compound H-He-F. The calculations indicate that the linear H+He-F molecule is metastable with a barrier of 0.224 eV for the H-He-F --> H + He + F dissociation and a barrier of 0.448 eV for H-He-F --> He + HF. A global potential energy surface for the ground state has been developed on the basis of extensive grid point calculations and three-dimensional wave packet calculations were carried out to extract the information of resonance states. We have found that the lowest resonance state has a lifetime of only 157 fs.