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

机译：双稳态螺双分子的从头算多参考研究

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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：提出了CAS-SCF和MRCI计算，以研究参与双稳态螺阳离子的分子内电荷转移过程的电子状态。计算了基态和前三个激发态的势能曲线，并获得了基态的双阱势。发现动力学相关的影响对于该系统的定量描述至关重要。我们的结果也表明了双稳态系统的局部轨道描述的有用性。

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来源
《International Conference on Computational Science and Its Applications(ICCSA 2006) pt.1; 20060508-11; Glasgow(GB)》|2006年|P.744-751|共8页
会议地点 Glasgow(GB)
作者
Wissam Helal; Benoit Bories; Stefano Evangelisti; Thierry Leininger; Daniel Maynau;
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作者单位

Laboratoire de Physique Quantique UMR 5626 du CNRS, IRSAMC, Universite Paul Sabatier, 118, Route de Narbonne, 31062 Toulouse, Cedex, France;

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原文格式 PDF
正文语种 eng
中图分类计算技术、计算机技术;
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Ab-Initio Multi-reference Study of a Bistable Spiro Molecule

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