Theoretical Study on the Urea−Hydrogen Peroxide 1:1 Complexes
نویسندگان
چکیده
منابع مشابه
Theoretical Study on the Urea-Hydrogen Peroxide 1:1 Complexes
The structures, interaction energies, vibrational analysis, and electronic properties for different urea-hydrogen peroxide (UHP) 1:1 complexes have been studied. Density functional theory (DFT) using the B3LYP hybrid exchange-correlation functional was employed to characterize five new cyclic structures in addition to the experimental one. The basis sets used were Dunning’s correlation consiste...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 1998
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp972611s