Szarek Paweł, Grochala Wojciech
Center for New Technologies, University of Warsaw, Żwirki i Wigury 93, 02089 Warsaw, Poland.
J Phys Chem A. 2015 Mar 19;119(11):2483-9. doi: 10.1021/jp508786y. Epub 2014 Nov 17.
Encouraged by our previous theoretical results that indicated the stabilization of the HeO unit inside the ferroelectric cavity composed of two parallel LiF dipoles, we have now undertaken the theoretical study for the related noble gas systems, (NgO)(MF)2, Ng = Ar, Kr, Xe, M = Li, Na, K. The computational results indicate that all such molecules constitute local minima, which are protected by sizable energy barriers especially for M = Li, Na, and thus these systems might constitute interesting synthetic targets at low temperatures.
受我们之前理论结果的鼓舞，该结果表明由两个平行的LiF偶极子组成的铁电腔内HeO单元的稳定性，我们现在对相关的稀有气体系统(NgO)(MF)₂进行了理论研究，其中Ng = Ar、Kr、Xe，M = Li、Na、K。计算结果表明，所有这些分子都构成局部极小值，它们受到相当大的能垒保护，特别是对于M = Li、Na的情况，因此这些系统可能构成低温下有趣的合成目标。
