Characterization of conical intersection in a cis-strong class="a-plus-plus">trans isomerization through nonclassicality and entanglement

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• 作者：Kinshuk Banerjee ; Gautam Gangopadhyay
• 关键词：Conical intersection ; Entanglement ; Nonclassicality ; Cis–trans isomerization
• 刊名：Journal of Mathematical Chemistry
• 出版年：2015
• 出版时间：September 2015
• 年：2015
• 卷：53
• 期：8
• 页码：1733-1749
• 全文大小：1,873 KB
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• 作者单位：Kinshuk Banerjee (1)
  Gautam Gangopadhyay (2)
  
  1. Department of Chemistry, University of Calcutta, 92 A.P.C. Road, Kolkata, 700 009, India
  2. S.N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, 700098, India
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  Mathematical Applications in Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-8897

文摘

In this paper we have characterized the conical intersection, an important topological feature of potential energy surfaces in a in cis-em class="EmphasisTypeItalic">trans isomerization, in terms of the nonclassicality and quantum entanglement which are shown to be controlled by the torsion angle as a molecular parameter. In this context we have provided a quantitative measure of entanglement in terms of Wigner function matrix and compared with other standard measures, namely, von Neumann entropy and partial transpose of joint density matrix. It is shown that the entanglement in the ground state maximizes as the angle reaches the conical intersection point. The highly nonclassical nature of the conical intersection is shown in terms of the significant amount of squeezing for long ranges of the torsion angle and vibronic coupling. The region of high entanglement at and around the conical intersection is connected to the spectroscopically ‘dark-time window recently detected in ultrafast transient optical spectroscopy experiments in molecular systems with torsional motion which is associated with the presence of conical intersection.