Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water
نویسندگان
چکیده
منابع مشابه
Effect of environment on hydrogen bond dynamics in liquid water.
It is generally accepted that the distinctive properties of water can be ascribed to hydrogen bonding [1]. The fundamental dynamical process of the liquid is the making and breaking of hydrogen bonds. This dynamics, however, is far from being completely understood. Experiments such as infrared absorption and Raman scattering [2], depolarized light scattering [3], and inelastic neutron scatterin...
متن کاملRelevance of hydrogen bond definitions in liquid water.
To evaluate the relevance of treating the hydrogen bonds in liquid water as a digital (discrete) network and applying topological analyses, a framework to optimize the fitting parameters in various hydrogen bond definitions of liquid water is proposed. Performance of the definitions is quantitatively evaluated according to the reproducibility of hydrogen bonding in the inherent structure. Param...
متن کاملSpectroscopic Investigations of Hydrogen Bond Dynamics in Liquid Water
Many of the remarkable physical and chemical properties of liquid water are due to the strong influence hydrogen bonds have on its microscopic dynamics. However, because of the fast timescales involved, there are relatively few experimental techniques capable of directly probing rearrangements of water’s hydrogen bonded network. In this thesis, I investigate ultrafast intermolecular dynamics of...
متن کاملRelative strength of hydrogen bond interaction in alcohol–water complexes
Hydrogen binding energies are calculated for the different isomers of 1:1 complexes of methanol, ethanol and water using ab initio methods from MP2 to CCSD(T). Zero-point energy vibration and counterpoise corrections are considered and electron correlation effects are analyzed. In methanol–water and ethanol–water the most stable heterodimer is the one where the water plays the role of proton do...
متن کاملAnomalies of water and hydrogen bond dynamics in hydrophobic nanoconfinement.
Using molecular dynamic (MD) simulations of the TIP5P model of water, we investigate the effect of hydrophobic confinement on the anomalies of liquid water. For confinement length Lz = 1.1 nm, such that there are 2-3 molecular layers of water, we find the presence of the bulk-like density and diffusion anomaly in the lateral directions. However, the lines of these anomalies in the P-T plane are...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Chimica Sinica
سال: 2012
ISSN: 0567-7351
DOI: 10.6023/a1106211