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Inne
On the difference between hydrogen fluoride and hydrogen chloride crystals.
Autorzy
Rok wydania
1998
Czasopismo
Journal of Molecular Structure
Numer woluminu
450
Strony
259-263
DOI
10.1016/S0022-2860(98)00436-0
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The geometrical and energetical parameters of hydrogen fluoride and hydrogen chloride crystals are calculated using the periodic Hartree–Fock method with 6-31G and 6-31G(d,p) basis sets. The comparison of the stabilisation energies reveals that HCl crystals are about 75% less stable than HF crystals. The activation energy for collective proton movements are computed and discussed in view of data of isolated infinite chains. The barriers of 13.1 and 40.0 kcal mol−1 at 6-31G(d,p) level are found for HF and HCl crystals.
Słowa kluczowe
Ab initio periodic Hartree–Fock method, Hydrogen fluoride crystals, Hydrogen chloride crystals
Adres publiczny
https://doi.org/10.1016/S0022-2860(98)00436-0
Strona internetowa wydawcy
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