Palavra-chave: INFRARED INTENSITIES

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