Artículos de revistas
ABINITIO ATOMIC CHARGES FROM ATOMIC POLAR TENSORS
Registro en:
Journal Of Molecular Structure. Elsevier Science Bv, v. 266, n. 223, n. 228, 1992.
0022-2860
WOS:A1992HM94800028
10.1016/0022-2860(92)80070-X
Autor
FERREIRA, MMC
Institución
Resumen
The dipole moment derivatives with respect to the cartesian coordinates are explained in terms of charge and charge flux tensors, which are calculated for the hydrogen and fluorine atoms for a series of molecules. The 4-31G basis set is used in these calculations. An atomic charge is derived from the charge tensor which is within a narrower range of values than Mulliken's net atomic charge and in excellent agreement with the Mulliken's corrected charge for the H2O and CH3OH molecules. 266 223 228