Hybridization displacement charges in molecules involving second and third row atoms: correlation with polarizability

摘要: Abstract Hybridization displacement charges (HDC) that consist of several point associated with each atom in a molecule and arise due to hybridization atomic orbitals belonging the same different shells were computed at ab initio SCF/6-31G** level for molecules involving second third row elements some anions cations. Bond-centered (BCC) arising overlapping combined HDC. It is found combination HDC BCC reproduces dipole moments surface molecular electrostatic potential (MEP) patterns obtained using MEP-derived quite satisfactorily. Some interesting useful information about bonding, not available from other charge distributions, revealed by The H, O F atoms are spread much less around corresponding sites than those metal Li, Be, Na, Mg Al. In this respect, behavior C, N, B Si lies intermediate between above two groups. A quantity called ‘absolute moment’ measure has been defined, its nearly linear correlation polarizability shown.