Insertion Mechanism of N2and O2into Tn(n= 8, 10, 12)-Silsesquioxane Framework
نویسندگان
چکیده
منابع مشابه
Insertion Mechanism of N2 and O2 into Tn(n = 8, 10, 12)-Silsesquioxane Framework
The process of insertion of molecular oxygen and nitrogen into polyhedral oligomeric silsesquioxanes (POSS) has been investigated theoretically. Using ab initio methods, the N2interaction with the POSS has been described with restricted Hartree−Fock (RHF) with a triple-ζ basis set, while systems involving O2 require restricted open shell (ROHF) wave functions, to account for their open-shell gr...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2002
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp021490f