摘要
处于第一个激动的状态的 ethylbenzene 的正常颤动用反响的二光子的电离光谱学被学习了。S1S0 转变的 ethylbenzene 的乐队起源出现在 37586 cm1。在处于第一个激动的状态的乐队起源上面的 2000 cm1 的一个震动的系列被获得了。几链扭转和正常颤动在光谱被获得。第一个激动的状态的精力被时间依赖者密度功能理论和配置相互作用单身者(CIS ) 方法与各种各样的基础集合计算。优化结构和 S0 和 S1 状态的震动的频率与基础设置了的 6-311++G (2d,2p ) 用 Hartree-Fock 和 CIS 方法被计算。处于 S0 和 S1 状态的计算几何结构是乙醇组的对称的飞机对戒指飞机垂直的笨拙的符合构造。所有观察光谱乐队们成功地在我们的计算的帮助下被分配了。
Normal vibrations of ethylbenzene in the first excited state have been studied using resonant two-photon ionization spectroscopy. The band origin of ethylbenzene of S1-S0 transition appeared at 37586 cm-1. A vibrational spectrum of 2000 cm-1 above the band origin in the first excited state has been obtained. Several chain torsions and normal vibrations are obtained in the spectrum. The energies of the first excited state are calculated by the time- dependent density function theory and configuration interaction singles （CIS） methods with various basis sets. The optimized structures and vibrational frequencies of the So and S1 states are calculated using Hartree-Fock and CIS methods with 6-311＋＋G（2d,2p） basis set. The calculated geometric structures in the So and $1 states are gauche conformations that the symmetric plane of ethyl group is perpendicular to the ring plane. All the observed spectral bands have been successfully assigned with the help of our calculations.
