Using the valence electron orbit energy (E i) and number of valence electron shell (n i), a new connectivity topological index (mV) was proposed from δ i. The 0 and 1 order indexes of mV were correlated with lattice energy, enthalpy of formation and hydrated energy of 20 kinds of alkali halides, and with melting point, magnetic susceptibility and bond length of 16 kinds of alkali halides.
The unrestricted Hartree-Fock method is important for discussing several effects, including the spin density produced in the core of an atom by exchange with an unfilled valence electron shell.
The basic formula of valence shell electronie Repuleion theory are depicted. Calculating the number of valence electron shell,we can gain the geometry array of the electron, then judge the geometry configuration of molecule; By the way,the effect on the geometry configuration of molecule and its bond angels are introduced when lone electron pairs exist.
Using the valence electron orbit energy (E i) and number of valence electron shell (n i), a new connectivity topological index (mV) was proposed from δ i. The 0 and 1 order indexes of mV were correlated with lattice energy, enthalpy of formation and hydrated energy of 20 kinds of alkali halides, and with melting point, magnetic susceptibility and bond length of 16 kinds of alkali halides. Some regression euqations were suggested, their related coefficient r(re-related coeffi...