Palavra-chave: HYDROGEN BOND

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