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Theoretical study of photoisomerisation processes involving a conical intersection

涉及圆锥形交叉的光异构化过程的理论研究

基本信息

批准号：
157026439
负责人：
Professor Dr. Hans-Dieter Meyer
金额：
--
依托单位：
Institut des Sciences Moléculaires dOrsay - UMR 8214
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2010
资助国家：
德国
起止时间：
2009-12-31 至 2013-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/157026439?language=en
关键词：
Theoretical study photoisomerisation processes involving

项目摘要

The aim of the project is to study photoisomerisation processes which involve conical intersections. For this several problems have to be solved.(i) As one is dealing with comparatively large molecules (9 to 30 degrees of freedom, say) it is appropriate to use a model Hamiltonian. A well known example of such an approach is the vibronic coupling Hamiltonian [1]. However, this model is applicable for small amplitude motion only, whereas isomerisation involves large amplitude motion of at least a few coordinates. Hence it is our aim to develop a model Hamiltonian in curvilinear coordinates which is more general and more suitable for our purposes.(ii) The derivation of the kinetic energy operator in curvilinear coordinates is a cumbersome and difficult task. This task shall be automatised. The ultimate solution would be a program which writes a so called operator file for the MCTDH program.(iii) The MCTDH program has to be further developed such that it can parse and process the automatically generated operator file. Furthermore, as comparatively large molecules are to be investigated, one needs to improve the performance of MCTDH on these large systems.(iv) The application calculations simulating the photo-induced isomerisation processes have to be performed using the Heidelberg MCTDH package.

该项目的目的是研究涉及圆锥形相交的光异构化过程。为此，必须解决几个问题：(1)由于要处理相对较大的分子(比如9到30个自由度)，所以使用模型哈密顿量是合适的。这种方法的一个著名例子是振动耦合哈密顿量[1]。然而，该模型仅适用于小幅度运动，而异构化涉及至少几个坐标的大幅度运动。因此，我们的目标是在曲线坐标下建立一个更通用、更适合我们的哈密顿量模型。(Ii)曲线坐标下动能算符的推导是一项繁琐而困难的任务。这项任务应该是自动化的。最终的解决方案将是为MCTDH程序编写所谓的操作员文件的程序。(Iii)MCTDH程序必须进一步开发，以使其能够解析和处理自动生成的操作员文件。此外，由于要研究相对较大的分子，需要改进MCTDH在这些大系统上的性能。(Iv)模拟光诱导异构化过程的应用计算必须使用Heidelberg MCTDH程序包进行。