화학공학소재연구정보센터
Chemical Physics Letters, Vol.371, No.3-4, 295-303, 2003
Ab initio characterization of the xenon dihydride dimer - (HXeH)(2)
Quantum chemical calculations on the structure, energetics and vibrational spectra of the (HXeH)(2) Complex is presented. Only one stable structure was found, in which the HXeH molecules assume a parallel configuration. The interaction between molecular subunits is of electrostatic nature as evidenced by analysis of electron localization function (ELF). The computed BSSE-corrected interaction energies for the complex at the MP2 and CCSD(T) levels of theory are -4.1 and -2.4 kJ mol(-1), respectively. Computations show the existence of even larger (HXeH)(3) and (HXeH), clusters, which suggests HXeH could form a novel precursor for a high energy material. (C) 2003 Elsevier Science B.V. All rights reserved.