Lifetime and decomposition pathways of a chemically bound helium compound
Lifetime and decomposition pathways of a chemically bound helium compound
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DOI：
10.1063/1.1412467
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发表时间：
2001-10-22
影响因子：
4.4
通讯作者：
Gerber, RB
中科院分区：
文献类型：
--
作者：
Chaban, GM;Lundell, J;Gerber, RB
HHeF是第一个预测的化学结合氦化合物，是一种亚稳态物质，通过隧穿能量势垒分解为He+HF和H+He+F。用单组态Moller-Plesset（MP2）和多组态准生成MCQDPT 2/MCSCF（10，6）电子结构方法计算了这些分解过程的反应路径。利用沿着最小能量路径的一维模型和半经典WKB近似，估算了HHeF的寿命，HHeF的寿命大于120 ps，DHeF的寿命为14 ns.相对较长的寿命对于这种氦化合物的制备前景是令人鼓舞的。(C)2001年美国物理学会。
HHeF, a first predicted chemically-bound helium compound, is a metastable species that disintegrates by tunneling through energy barriers into He+HF and H+He+F. The reaction paths for these decomposition processes are calculated with single-configurational Moller-Plesset (MP2) and multiconfigurational quasidegenerate MCQDPT2/MCSCF(10,6) electronic structure methods. The lifetime of HHeF, estimated using a one-dimensional model along the minimum energy path and the semiclassical WKB approximation, is more than 120 ps, that of DHeF is 14 ns. The relatively long lifetimes are encouraging for the preparation prospects of this helium compound. (C) 2001 American Institute of Physics.