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Ab initio characterization of the xenon dihydride dimer - (HXeH)2.
Autorzy
Rok wydania
2003
Czasopismo
Numer woluminu
371
Strony
295-303
DOI
10.1016/S0009-2614(03)00267-7
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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)4 clusters, which suggests HXeH could form a novel precursor for a high energy material.
Adres publiczny
https://doi.org/10.1016/S0009-2614(03)00267-7
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