The triplet excited states of gadolinium complexes with pentane2,4dione and Lewis bases (2,2 ′ bipyrimidine, 1,10phenantroline) were calculated using different quantum chemistry methods. On the basis of comparison the calculated energies with experimental data the most accurate ab initio approach was chosen for simulation the excitation processes in lanthanide(III) complexes.
комплексы гадолиния, квантово-химическое моделирование, возбужденные состояния, gadolinium complexes, quantum-chemical simulation, excited states
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