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Inne
A density functional study of the xenon dihydride-water complex.
Autorzy
Rok wydania
2000
Czasopismo
Journal of Molecular Structure
Numer woluminu
552
Strony
223-232
DOI
10.1016/S0022-2860(00)00486-5
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The XeH2–H2O complex has been studied using DFT theory employing various standard basis sets. The complex was found to involve an unconventional dihydrogen bond, i.e. both complex subunits interact via hydrogens (Xe–H⋯H–O). The DFT calculations predict an interaction energy of moderate strength (ca. −10 kJ mol−1) and large perturbations of the vibrational spectrum of the complex is noted. Electron localization function analysis has been employed to study the bonding properties of the XeH2–H2O complex, and the interaction between XeH2 and H2O was found to be mainly of electrostatic origin.
Słowa kluczowe
Dihydrogen bond, Density functional methods, Electron localization function, Xenon dihydrogen, Water complexes
Adres publiczny
https://doi.org/10.1016/S0022-2860(00)00486-5
Strona internetowa wydawcy
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