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Ab-Initio Multi-reference Study of a Bistable Spiro Molecule

机译:AB-INITIO对双稳态螺旋分子的多参考研究

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CAS-SCF and MRCI calculations are presented, in order to investigate the electronic states involved in the intramolecular charge-transfer process of a bistable spiro cation. The potential energy curves of the ground and the first three excited states have been calculated, and a double well potential has been obtained for the ground state. The effect of dynamical correlation was found to be crucial for a quantitative description of this system. Our results also indicate the usefulnes of a local-orbital description of bistable systems.
机译:展示了CAS-SCF和MRCI计算,以研究涉及肌腱螺旋阳离子的分子内电荷转移过程的电子国家。已经计算了地面的势能曲线和前三个激发态,并且已经获得了对地态的双孔电位。发现动力学相关的效果对于该系统的定量描述至关重要。我们的结果还表明了双稳态系统的局部轨道描述的有用。

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