Palavra-chave: INFRARED INTENSITIES

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