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Inne
Examination of the hydroperoxy radical and its closed-shell "analogues" - the protonation sites: topological predictions and ab initio study of the protonated forms.
Autorzy
Rok wydania
2004
Czasopismo
Numer woluminu
305
Strony
243-252
DOI
10.1016/j.chemphys.2004.06.062
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
This paper is devoted to the analysis of the potential energy surfaces of the protonated forms of the HOO, HOF and the HOOH molecules by means of ab initio methods. The places most susceptible to protonation were found. The results are in agreement with the predictions given on the basis of our previous AIM and ELF study of the molecules mentioned above. It was also checked that the protonation process in these molecules fulfilled the topological rules given by Fuster and Silvi.
Słowa kluczowe
Peroxy radical, ELF, AIM, Protonation sites
Adres publiczny
https://doi.org/10.1016/j.chemphys.2004.06.062
Strona internetowa wydawcy
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