Effects of solvation shells and cluster size on the reaction of aluminum clusters with water
نویسندگان
چکیده
Related Articles Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. II. Application to nonpolar solvation J. Chem. Phys. 136, 014102 (2012) Kinetics of azobenzene nitrene oxidation by molecular oxygen in glassy propylene carbonate J. Chem. Phys. 135, 244504 (2011) HNO3NHx, H2SO4NHx, CH(O)OHNHx, and CH3C(O)OHNHx complexes and their role in the formation of condensation nuclei J. Chem. Phys. 135, 244305 (2011) Cooperative effects in the oxidation of CO by palladium oxide cations J. Chem. Phys. 135, 234303 (2011) An ab initio quasi-diabatic potential energy matrix for OH(2) + H2 J. Chem. Phys. 135, 234307 (2011)
منابع مشابه
Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.
We derive a consistent approach for predicting the solvation free energies of charged solutes in the presence of implicit and explicit solvents. We find that some published methodologies make systematic errors in the computed free energies because of the incorrect accounting of the standard state corrections for water molecules or water clusters present in the thermodynamic cycle. This problem ...
متن کاملTemperature dependence of magnetic anisotropy of germanium/cobalt cosubstituted cobalt ferrite
Related Articles Dynamic exchange of counterions of polystyrene sulfonate J. Chem. Phys. 136, 084904 (2012) State-to-state reaction probabilities within the quantum transition state framework J. Chem. Phys. 136, 064117 (2012) Semiclassical study of quantum coherence and isotope effects in ultrafast electron transfer reactions coupled to a proton and a phonon bath J. Chem. Phys. 135, 204503 (201...
متن کاملMicrosolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7)
In this study, the interaction between NO2+ cation and Hen (n = 1-7) clusters is investigated by means of ab initio calculations at MP2/aug-cc-pVTZ and QCISD/aug-cc-pVTZ computational levels. The first and second solvation shells were obtained while N atom of NO2+ interacts with five and two He atoms, respectively. Stabilizat...
متن کاملNanometer patterning of water by tetraanionic ferrocyanide stabilized in aqueous nanodrops.
Formation of the small, highly charged tetraanion ferrocyanide, Fe(CN)64-, stabilized in aqueous nanodrops is reported. Ion-water interactions inside these nanodrops are probed using blackbody infrared radiative dissociation, infrared photodissociation (IRPD) spectroscopy, and molecular modeling in order to determine how water molecules stabilize this highly charged anion and the extent to whic...
متن کاملAb initio molecular dynamics simulations of Aluminum solvation
The solvation of Al3+ and its hydrolyzed species in water clusters has been studied by means of ab initio molecular dynamics simulations. The hexa-hydrate Al(H2O) 3+ 6 ion formed a stable complex in the finite temperature cluster simulation of one aluminum ion and 16 waters. The average dipole moment of strongly polarized hydrated water molecules in the first solvation shell of Al(H2O) 3+ 6 was...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2011