Palavra-chave: INFRARED INTENSITIES

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