CAJ | 학술논문

采用含时密度泛函理论（TD‐DFT ）对8种已知萤光素类似物的垂直激发能和发射能进行了系统的考察．选取10种交换‐相关（XC ）泛函对8种萤光素类似物的基态和第一单重激发态结构、吸收和发射光谱进行了计算，并将得到的结果与实验数据进行对照．结果表明，该系列物质吸收光谱和发射光谱的计算对XC泛函的选择非常敏感．B3LYP、mPW3PBE、B3PW91方法能够提供较好理论计算结果，吸收光谱的均方根误差（RMS）在04．0 eV以内，标准差（SD）在02．7 eV以内；发射光谱的 RMS在02．4 eV以内，SD在01．7 eV以内．
채용함시밀도범함이론（TD‐DFT ）대8충이지형광소유사물적수직격발능화발사능진행료계통적고찰．선취10충교환‐상관（XC ）범함대8충형광소유사물적기태화제일단중격발태결구、흡수화발사광보진행료계산，병장득도적결과여실험수거진행대조．결과표명，해계렬물질흡수광보화발사광보적계산대XC범함적선택비상민감．B3LYP、mPW3PBE、B3PW91방법능구제공교호이론계산결과，흡수광보적균방근오차（RMS）재04．0 eV이내，표준차（SD）재02．7 eV이내；발사광보적 RMS재02．4 eV이내，SD재01．7 eV이내．
The absorption and emission spectra of eight known luciferin analogs were investiga‐ted by time dependent density functional theory (TD‐DFT ) .Geometries and transition energies of eight luciferin analogs were calculated by ten XC functionals and the results were compared with the data of experiment .The results showed the calculations of spectra of luciferin analogs are sensitive to the choice of XC functional .Among the 10 tested functionals , B3LYP , mPW3PBE and B3PW91 yield better theoretical calculation results for absorption and emission spectra .For absorption spectra ,the RMS was less than 0 .40 eV and SD was less than 0 .27 eV ;for emission spectra ,the RMS was less than 0 2.4 eV and SD was less than 0 1.7 eV .