Theory and applications of an atoms in molecules approach to theXagr;hyphen;SCF method

摘要

We have studied theXagr;hyphen;SCF problem with anatomsinmoleculesapproach. LCAOhyphen;molecular orbitals are used and the molecular charge and exchange densities are built up from atomic contributions. We have applied our method to CH3F with subsequent comparison toabinitiocalculations. TheXagr;hyphen;SCF dipole moment of CH3F is 1.76 D compared with an experimental value of 1.79 D. We also give calculations of TCNQ and TTF with comparisons to recentXagr; calculations using the overlapping sphere modification of a muffinhyphen;tin potential. Quadrupole moments for TCNQ and TTF have also been determined.