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Assessment of density functional approximations for the hemibonded structure of water dimer radical cation
Assessment of density functional approximations hemibonded structure water dimer radical cation Chemical Physics
2012/4/20
Due to the severe self-interaction errors associated with some density functional approximations, conventional density functionals often fail to dissociate the hemibonded structure of water dimer radi...
Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice
Role of quantum nuclei local fields the x-ray absorption spectra of water and ice Chemical Physics
2012/4/19
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quant...
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...