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首页> 外文期刊>Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature >Excited electronic states of p-benzoquinone
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Excited electronic states of p-benzoquinone

机译：对苯醌的激发电子态

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Vertical excitation energies are calculated for the valence and Rydberg states of p-benzoquinone using the CASSCF and LS-CASPT2 methods. Singlet as well as triplet states are considered. Optimized geometries and adiabatic excitation energies are determined for the states 1A_u, 1B_(lg), 1B_(3g) and 1B_(1u) in both manifolds. 1 ~1A_u and 1 ~3A_u are predicted to be the lowest excited states in the respective multiplicity. The geometry of 1 ~1B_(3g) and 1 ~1B_(1u) may deviate from the D_(2h) symmetry of the ground state. Normal modes and frequencies for the low lying valence excited states are refined by scaling the calculated CASSCF force fields in internal coordinates. Comparison with previous experimental and the-oretical work leads to a revision of several earlier assignments.
机译：使用CASSCF和LS-CASPT2方法计算对苯醌的化合价和里德堡态的垂直激发能。考虑了单重态和三重态。确定两个歧管中状态1A_u，1B_（lg），1B_（3g）和1B_（1u）的最佳几何形状和绝热激发能。 1〜1A_u和1〜3A_u被预测为各自多重性中最低的激发态。 1〜1B_（3g）和1〜1B_（1u）的几何形状可能会偏离基态的D_（2h）对称性。通过在内部坐标中缩放计算的CASSCF力场，可以优化低位价激发态的正态模态和频率。与以前的实验和理论工作的比较导致对一些早期作业的修订。

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