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Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Aqueous peroxynitric acid Raman Theoretical study
2012/4/5
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influ...
Theoretical Study on First Hyperpolarizabilities of End-Capped Triply Branched Dendrimers
Dendritic chromophore Nonlinear optical Hyperpolarizability
2012/4/5
A series of end-capped triply branched dendritic chromophores have been studied by means of density functional theory calculations. It is found that the second order nonlinear optical properties of th...
Theoretical Study on Impact of Single Water Molecule on OH+O3 Reaction
Ozone OH H2O Atmospheric chemistry Quantum chemical calculation
2012/4/5
Quantum chemical calculations are performed to study the reactions of OH and ozone with-out and with water to estimate whether the single water molecule can decrease the energy barrier of the OH radic...
A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
Para-substituted nitrosobenzenes C-N bond rotation polar substituent effect
2010/10/18
The activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Møller-Plesset (MP2...
The Theoretical Study of Si Core Levels for the Change of Oxidation State
Theoretical Si Core Levels the Change of Oxidation State
2010/9/17
The investigations of Si 1s and 2p photoelectron spectra of a poly-Si plate with natural oxide layers based on high energy excitation using X-ray tubes with three kinds of target (Mg Kα, Zr Lα and Ag ...
Theoretical Study on Sulfur Dioxide Absorption with Citrate Solution
citrate solution,absorption,sulfur dioxide, theoretical analysis
2009/11/13
The citrate absorption of SO2 is currently one of the most successful and economic methods to harness sulfur dioxide pollution. In order to theoretically elucidate the mechanism of SO2 absorption by c...
Theoretical Study on Properties of New Isotope 265Bh
relativistic mean field superheavy nuclei binding energy lifetimes
2007/8/15
2006Vol.45No.4pp.681-686DOI:
Theoretical Study on Properties of New Isotope 265Bh
ZHANG Hong-Fei,1,3 ZUO Wei,1,2 LI Jun-Qing,1,2,5 Soojae Im,1,2 MA Zhong-Yu,2,4 and CHEN Bao-Qiu2,...