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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 Investigation on Triplet Excitation Energy Transfer in Fluorene Dimer
Triplet excitation energy transfer Constrained density functional theory Mar-cus formula Wavepacket diffusion method
2012/4/5
Triplet-triplet energy transfer in fluorene dimer is investigated by combining rate theories with electronic structure calculations. The two key parameters for the control of energy transfer, electron...
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...
Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X]+ Complexes
Mixed-ligand Ru(II) complexes Electronic structure Spectroscopic property DFT calculation UB3LYP method
2012/4/5
The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru(II) complexes [Ru(terpy)(phen)X]+(terpy=2,2',6',20'-terpy...