Covalent bonds arise from the overlap of the electronic clouds in the internucleus region, which is a pure quantum effect and cannot be obtained in any classical way. If the intermolecular interaction is of covalent character, the result from direct applications of classical simulation methods to the molecular system would be questionable. Here, we analyze the special intermolecular interaction between two NO molecules based on quantum chemical calculation. This weak intermolecular interaction, which is of covalent character, is responsible for the formation of the NO dimer,(NO)2, in its most stable conformation, a cis conformation. The natural bond orbital(NBO) analysis gives an intuitive illustration of the formation of the dimer bonding and antibonding orbitals concomitant with the breaking of the πbonds with bond order 0.5of the monomers. The dimer bonding is counteracted by partially filling the antibonding dimer orbital and the repulsion between those fully or nearly fully occupied nonbonding dimer orbitals that make the dimer binding rather weak. The direct molecular mechanics(MM) calculation with the UFF force fields predicts a trans conformation as the most stable state, which contradicts the result of quantum mechanics(QM). The lesson from the investigation of this special system is that for the case where intermolecular interaction is of covalent character, a specific modification of the force fields of the molecular simulation method is necessary.
We present a theoretical calculation of the dependence of reflectivity Rpp of the improved fully leaky waveguide geometry,which comprises pyramid,matching fluid,and strongly anchored hybrid aligned nematic liquid crystal(NLC) cell on the internal angle.The calculation is based on the multi layer optical theory and the elastic theory of liquid crystals.For different sums of flexoelectric coefficients e11 and e33,the curve of Rpp moves a distance to the left or the right relative to the case of ignoring the flexoelectric effect and the distance of the movement varies with different flexoelectric coefficients.Consequently,the sum of flexoelectric coefficients can be explored by measuring the distance of the movement.
