Palavra-chave: HYDROGEN BOND

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