一个光驱动分子马达运动机理的非绝热动力学研究

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：yu830329

【摘要】

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【作者】

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庞晓娟蒋臣威兰峥岗李福利

【机构】

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陕西省量子信息与量子光电器件重点实验室西安交通大学理学院陕西西安 710049 中国科学院青岛

【出处】

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第十三届全国量子化学会议

【发表日期】

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2017年10期

【关键词】

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光驱动分子马达非绝热动力学激发态寿命

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　　非绝热动力学在自然界是一种普遍存在的光物理和光化学的过程.本文采用基于OM2/MRCI 面跳跃的量子-经典动力学近似的方法对一个人造光驱动分子马达的异构化非绝热动力学特征进行了研究.计算结果表明,在2 ps的模拟时间尺度内,这个新设计的可提高热致异构化的分子马达的激发态平均寿命为1249.8 fs,E-Z 异构化的量子产率约为31％.此外,我们发现此分子马达的异构化机理除了与链接定子和转子部分的 C=C 双键的转动与进动有关外,与转子部分相连的甲氧基基团的旋转也起着关键性的作用.该基团的旋转明显降低了分子定转子的空间排斥力,起到了促进异构化反应顺利进行的辅助作用.通过计算分子的荧光辐射谱我们发现,该分子马达会在350fs 之内进入暗态并伴随着红移现象的发生.我们的研究结果将为高效光驱动分子马达的设计提供理论基础.

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一个光驱动分子马达运动机理的非绝热动力学研究

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