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. ...
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 ...
Extended double zeta Gaussian basis SCF LCAO MO calculations have been performed on various configurations of the linearly hydrogen-bonded water dimer and two of the triplet clusters which occur in both cubic and hexagonal ices. A hydrogen bond energy of −4.72 kcal/mole was found for the dimer...
The hydrogen bond energies of the conjugate ions (OH and CH 3 O ) with a water molecule were calculated to be 2.3 kcal/mol near the Hartree–Fock limit; this energy only amounts to 25% of the (total) hydration energy ... S Ikuta - 《Journal of Computational Chemistry》 被引量: 84...
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 ...
Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs) crossing the O and H atoms of the hydrogen-bond in water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. These ...
Anharmonic Stretching Frequencies of Local OH Bonds in Water Dimer: Ab Initio Potential Energy and Discrete Variable Representation The fundamental and first overtone transition frequencies of local OH bonds of the hydrogen bond donor molecule in a water dimer were calculated by numeric... K Jeon,M...
4a), the ground electronic state is V+(5D) which displays a M+–OH2 bond energy of 1.86 eV, which is consistent with the previous studies by Armentrout and colleagues55. The adsorption products (I1) comply with the spin conservation for triplet and quintet potential energy surfaces (...
resonant two-photon ionization (R2PI), resonant ion dip infrared spectroscopy (RIDIRS), and fluorescence dip infrared spectroscopy (FDIRS) and computational methods like ab initio electronic structure calculations, atoms-in-molecules (AIM), natural bond orbital (NBO), and energy decomposition analyses...
This relationship enabled us to quantify the degree of covalency of hydrogen bonds in liquid water using the experimentally measured anisotropy. We estimated that the amount of electron density transferred between molecules is on the order of 10 me while the stabilization energy due to this charge...