Hydrogen molecule interaction energies

In the Bell version there are two molecule and three molecule interaction energies. The parameters of the interaction are — I b if the orientations of the two molecules generate a hydrogen bond, — ei if there is not a hydrogen bond,... 

I. Bandyopadhyay, H. M. Lee, and K. S. Kim, Phenol vs. water molecule interacting with various molecules o-type, ir-type, and x-type hydrogen bonds, interaction energies and their energy components, J. Phys. Chem. A 109, 1720-1728 (2005). 

H-bonds intermolecular H-bonds Tr-electron delocalization topological parameters critical points QTAM (Quantum Theory Atoms in Molecules method) covalent hydrogen bonds interaction energy decomposition scheme. 

A hydrogen molecule interacts with the usual carbonaceous structures via weak van der Waals (vdW) forces, binding or physisorbing with an energy... 

The component 5f of solubility parameter includes dispersion interactions energy and dipole bonds interactions energy and the component c — hydrogen bonds interaction energy and interaction energy between an electron-deficient atom of one molecule (acceptor) and electron-rich atom of another molecule (donor), which recpiires specific orientation of these two molecules. In such treatment there is no need to introduce a separate component for interaction between polar molecules description [19],... 

Asimple example is the formation of the hydrogen molecule from two hydrogen atoms. Here the original atomic energy levels are degenerate (they have equal energy), but as the two atoms approach each other, they interact to form two non degenerate molecular orbitals, the lowest of which is doubly occupied. 

Imagine a model hydrogen molecule with non-interacting electrons, such that their Coulomb repulsion is zero. Each electron in our model still has kinetic energy and is still attracted to both nuclei, but the electron motions are completely independent of each other because the electron-electron interaction term is zero. We would, therefore, expect that the electronic wavefunction for the pair of electrons would be a product of the wavefunctions for two independent electrons in H2+ (Figure 4.1), which I will write X(rO and F(r2). Thus X(ri) and T(r2) are molecular orbitals which describe independently the two electrons in our non-interacting electron model. 

Callen, E., J. Chem. Phys. 23, 360, Configuration interaction applied to the hydrogen molecule." A useful table A list of investigations of the wave functions and binding energies of the H2" is also contained. 

Curve 1 shows the electronic energy of the hydrogen molecule neglecting interelectronic interaction (from Burrau s solution for the molecule-ion) curve 2, the electronic energy empirically corrected by Condon s method and curve 3, the total energy of the hydrogen molecule, calculated by Condon s method. 

Now, we consider H, atoms produced from hydrogen molecules adsorbed on zinc oxide under the influence of electron (ion) impact. We suppose that in this case the energy released in interaction of an electron (ion) with an adsorbed molecule is enough to break any bond between hydrogen atoms. As a consequence, Hj atoms bounce apart over the surface. Hydrogen atoms produced in this case are similar to H atoms adsorbed on the oxide surface from the gas phase at small surface coverages. In other words, they can be chemisorbed as charged particles and thus may influence electric conductivity of zinc oxide. This conclusion is consistent with the experimental results. 

---