Study of hybridization displacement charge distribution using ab initio wave functions and evaluation of molecular electrostatic properties

摘要: Abstract The concept of hybridization displacement charge (HDC) applied earlier within the framework semi-empirical methods has now been extended to ab initio level. magnitudes HDC as well their displacements from corresponding nuclear sites, molecular dipole moments and electrostatic potentials (MEP) near various atoms on van der Waals surfaces were calculated. Molecular MEP values obtained using combined with Lowdin charges compared those MEP-derived CHelpG charges. calculations performed several molecules in ground state at SCF level STO-6G 6-31G ∗∗ basis sets. In a few cases, excited properties also studied employing configuration interaction involving singly configurations (CIS). There is good linear correlation between following quantities: (a) charges, (b) surface by two types point (c) minima RHF/6-31G wave functions. directions associated multiply bonded are found depend strongly shape.