Palavra-chave: INFRARED INTENSITIES

IONIZATION ENERGY POLAR TENSORS ESCA INNER SHELL ELECTRONS XPS VIBRATIONAL FREQUENCIES DENSITY FUNCTIONAL METHODS DICHLOROETHYLENE DIFLUOROETHYLENE CORE ELECTRON ENERGIES ATOMIC CHARGES CARBONYL HALIDES THIOCARBONYL HALIDES DIHALOETHYLENES MOLECULAR ORBITALS MOLECULAR ORBITAL METHODS METHANE SILANE METHYLENE FLUORIDE CHEMOMETRIC ANALYSIS 1S ELECTRON ENERGIES METHYL FLUORIDE QUANTUM CHEMISTRY ELECTRONEGATIVITY MODELS HALOMETHANES METHYL HALIDES PRINCIPAL COMPONENT ANALYSIS DIPOLE MOMENT DERIVATIVE POLAR TENSOR ELECTRONEGATIVITY ATOMIC POLAR TENSORS DIPOLE MOMENT DERIVATIVES FORMYL FLUORIDE VINYLIDENE FLUORIDE METAL CARBONYL COMPLEXES G SUM RULE HYDROCARBONS METHYL BROMIDES INTENSITY SUM RULES INRTENSITY SUM RULES METHYL BROMIDE PHOSPHORUS TRIFLUORIDE INTENSITY SUM RULE CARBONYL BROMIDE BENZENE HEXAFLUOROBENZENE HYDROGEN CYANIDE PHOSPHINE AMMONIA LOCALIZED MOLECULAR ORBITALS DIPOLE MOENT DERIVATIVES CL2CS BORON TRICHLORIDE FORMALDEHYDE BORON TRIFLUORIDE CARBONYL FLUORIDE NITOUS OXIDE FLUOROCHLOROMETHANES SUM RULE ELECTRONEGATIVITY MODEL FLHOROCHLOROMETHANES ALLENE CORE IONIZATION ENERGIES HFCO ATOMIC DIPOLES ATOMIC POLAR TENSOR CARGAS ATÔMICAS QTAIM QUÍMICA QUANTICA CHELPG AB INITIO INFRARED SPECTROSCOPY CHARGE-CHARGE FLUX-DIPOLE FLUX COUPLED CLUSTER MOLLER PLESSET PERTURBATION CONFIGURATION INTERACTION CCFDF CCFDF MODELS ATOMS IN MOLECULES BF3 DUNNING BASIS SETS BCL3 CORE-VALENCE CORRELATION QTAIM/CCFDF HYDROGEN BOND WATER TRIMER INTRAMOLECULAR CHARGE TRANSFER COUNTER POLARIZATION DYNAMIC ATOMIC INTENSITY CONTRIBUTIONS GAPT BORON TRIHALIDES CARBONYL COMPOUNDS B3LYP DENSITY FUNCTIONAL CALCULATION CHEMOMETRICS ACETOGNINS AMINO ACIDS PEPTIDES CHARGE TRANSFER QTAIM CCTDP DIPOLAR POLARIZATION PNNL SPECTRAL LIBRARY DISPERSIVE SPECTROPHOTOMETER FTIR VIIBRATIONAL SPECTROSCOPY ATOMIC DIPOLE MOMENT POLARIZATION QCISD OVERLAPPED BAND SEPARATION MACHINE LEARNING INTEGRATED BAND INTENSITIES NOBLE GAS MOLECULES CCTDP MEAN DIPOLE MOMENT DERIVATIVES