Palavra-chave: HYDROGEN BOND

CHARGE-CHARGE FLUX-DIPOLE FLUX WATER TRIMER KOOPMANS´ENERGY HF DIMER POLARIZATION PRATO REACTION DIMERS PROTON-COUPLED ELECTRON TRANSFER REACTIONS AB INITIO MULTIVARIATE ANALYSIS MOLECULAR ORBITAL QUANTUM CHEMISTRY FREQÜÊNCIAS VIBRACIONAIS CHARGE TRANSFER B3LYP DENSITY FUNCTIONAL CALCULATION INFRARED INTENSITIES FULLERENE ACETOGNINS SELECTIVE CATALYSIS PORPHYRINS WATER DIMER ARTIFICIAL PHOTOSYNTHESIS ELECTROSTATIC POTENTIAL CHEMOMETRICS QTAIM/CCFDF QSAR