A New Hydrogen Bond Angle/Distance Potential Energy Surface of the Quantum Water Dimer. WATER 2:14-28.J. N. Scott and J. M. Vanderkooi, "A New Hydrogen Bond Angle/Distance Potential Energy Surface of the Quantum
A grid calculation illustrating how the potential energy surface of water varies with the H-O-H angle and the O-H bond distance is also presented.doi:10.1080/00387019909350029TestaA. C.Taylor & Francis GroupSpectroscopy LettersTesta, A. C. Hydrogen bonding and the protonated water dimer. ...
A. Hydrogen bond energy of the water dimer. J. Phys. Chem. 100(8), 2993–2997 (1996). Article CAS Google Scholar Liu, Q. et al. Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study. J. Mol. Model. 22(4),...
Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond's O and H atoms in the water dimer. Energy decomposition analysis also shows a non- negligible contribution of the induction term. Our finding sheds ...
The minimal and extended basis sets of Slater type orbitals were used. It was found that the energy of the hydrogen bond is equal to 6.44 kcal/mole and the equilibrium separation of the oxygen and nitrogen atoms in the dimer is 5.72 au. At this intermolecular distance there is only one ...
The oxygen of one water molecule has two lone pairs of electrons, each of which can form a hydrogen bond with hydrogens on two other water molecules. This can repeat so that every water molecule is H-bonded with four other molecules (two through its two lone pairs, and two through its ...
The hydrogen bond is an attractive interaction between a hydrogen atom from a molecule or a molecular fragment X–H in which X is more electronegative than H and an atom or a group of atoms in the same or a different molecule in which there is evidence of bond formation. ...
water/ molecular orbital theoryH bondH 2O-cytosine complexesstabilisation energyAb initio SCF calculations with the STO -3G basis set have been performed to investigate the structural, energetic, and electronic properties of mixed water鈥搖racil dimers formed at the six hydrogen-bonding sites in the...
After many years of intensive experimental and theoretical studies, the water dimer is now a textbook example of hydrogen bonding. Not only its structure with a near-linear hydrogen bond and its binding energy are important, but also the observation that it has eight equivalent hydrogen-bonded equ...
In a normal hydrogen bond, as in the water dimer, there is a strong directional attraction of the X–H bond to an electron-rich region on the proton acceptor Y. The strength of this bond as measured by the binding energy De can be up to about 30 kJ mol−1, but binding energies ...