Hydrated hydride anion clusters.
On the basis of density functional theory (DFT) and high level ab initio theory, we report the structures, binding energies, thermodynamic quantities, IR spectra, and electronic properties of the hydride anion hydrated by up to six water molecules. Ground state DFT molecular dynamics simulations (based on the Born-Oppenheimer potential surface) show that as the temperature increases, the surface-bound hydride anion changes to the internally bound structure. Car-Parrinello molecular dynamics simulations are also carried out for the spectral analysis of the monohydrated hydride. Excited-state ab initio molecular dynamics simulations show that the photoinduced charge-transfer-to-solvent phenomena are accompanied by the formation of the excess electron-water clusters and the detachment of the H radical from the clusters. The dynamics of the detachment process of a hydrogen radical upon the excitation is discussed.
Lee
Han Myoung
HM
Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea. abcd0lhm@postech.ac.kr
Kim
Dongwook
D
Singh
N Jiten
NJ
Kołaski
Maciej
M
Kim
Kwang S
KS