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A Multireference Configuration Interaction Study ofthe Photodynamics of Nitroethylene

机译：多参考配置相互作用的研究硝基乙烯的光动力学

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摘要

Extended multireference configuration interaction with singles and doubles (MR-CISD) calculations of nitroethylene (H2C=CHNO2) were carried out to investigate the photodynamical deactivation paths to the ground state. The ground (S0) and the first five valence excited electronic states (S1–S5) were investigated. In the first step, vertical excitations and potential energy curves for CH2 and NO2 torsions and CH2 out-of-plane bending starting from the ground state geometry were computed. Afterward, five conical intersections, one between each pair of adjacent states, were located. The vertical calculations mostly confirm the previous assignment of experimental spectrum and theoretical results using lower-level calculations. The conical intersections have as main features the torsion of the CH2 moiety, different distortions of the NO2 group and CC, CN, and NO bond stretchings. In these conical intersections, the NO2 group plays an important role, also seen in excited state investigations of other nitro molecules. Based on the conical intersections found, a photochemical nonradiative deactivation process after a π–π* excitation to the bright S5 state is proposed. In particular, the possibility of NO2 release in the ground state, an important property in nitro explosives, was found to be possible.
机译：进行了扩展的多参考构型相互作用，对硝基乙烯（H2C = CHNO2）进行了单次和两次计算（MR-CISD），以研究向基态的光动力学失活路径。研究了基态（S0）和前五个价激发电子态（S1-S5）。在第一步中，计算了从基态几何形状开始的CH2和NO2扭转以及CH2平面外弯曲的垂直激励和势能曲线。此后，找到了五个圆锥形相交点，在每对相邻状态之间。垂直计算主要使用较低级别的计算来确认先前分配的实验光谱和理论结果。圆锥形交叉点的主要特征是CH2部分的扭转，NO2基团的不同变形以及CC，CN和NO键的拉伸。在这些锥形交叉点中，NO2基团起着重要作用，在其他硝基分子的激发态研究中也可以看到。基于发现的圆锥形相交点，提出了由π–π *激发到明亮的S5状态后的光化学非辐射失活过程。特别地，发现有可能以基态释放NO2，这是硝基炸药的重要特性。

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