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混合量子-经典方法计算电荷转移速率及其在实际体系中的应用
  • ISSN号：1000-6818
  • 期刊名称：《物理化学学报》
  • 时间：0
  • 分类：O649[理学—物理化学;理学—化学]
  • 作者机构：[1]中国科学院化学研究所、分子动态与稳态结构国家审点实验室、北京分子科学国家实验室,北京100190, [2]哈尔滨工业大学基础与交叉科学研究院理论与模拟化学研究所,哈尔滨150080, [3]中国科学院化学研究所、有机固体院蕈点实验室、北京分子科学国家实验室,北京100190, [4]清华大学化学系,北京100084
  • 相关基金：supported by the National Natural Science Foundation of China（20733006 20873157 20833004 20903101）; Funds of the Chinese Academy of Sciences（KJCX2.YW.H17 and the Hundred Talents Project）; Fundamental Research Funds for the Central Universities China（HIT.NSRIF.2009084）国家自然科学慕金（20733006,20873157,20833004,20903101）,中国科学院基金（KJCX2.YW.H17和百人计划项目）以及中央高校基本科研业务费专项资金（HIT.NSRIF.2009084）资助
作者： 南广军[1,2], 郑仁慧[1], 史强[1], 帅志刚[3,4]
关键词： 混合量子-经典方法, 电荷转移, 有机半导体材料, Mixed quantum-classical method, Charge transfer, Organic semiconductor material
中文摘要：

混合量子-经典方法在复杂分子体系动力学过程的模拟方面有重要应用.我们采用Ehrenfest方法、surfacehopping方法和混合量子经典Liouville方程计算了在非绝热极限下的电荷转移速率.然后将这三种方法应用于有机半导体材料电荷转移速率的计算.研究结果发现,Ehrenfest方法和surface hopping方法可能严重偏离正确的结果.偏离的原因是这两种方法没有正确处理相干项的运动,而且这种偏离在涉及到高频模式时显得更加严重.

英文摘要：

Mixed quantum-classical methods are of great interest in simulating dynamic processes of complex molecular systems.We investigated the application of the Ehrenfest method, the surface hopping method, and the mixed quantum classical Liouville equation method to calculate charge transfer rates in the nonadiabatic limit.The three methods were applied to realistic problems of charge transfer in organic semiconductor materials.We found that both the Ehrenfest and surface hopping methods may deviate significantly from the correct result.This deviation is due to an incorrect treatment of the coherence term, and is more severe when high frequency modes are involved.

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期刊信息
  • 《物理化学学报》
  • 中国科技核心期刊
  • 主管单位:中国科学技术协会
  • 主办单位:北京大学化学与分子工程学院承办
  • 主编：刘忠范
  • 地址：北京大学化学楼
  • 邮编：100871
  • 邮箱：whxb@pku.edu.cn
  • 电话：010-62751724
  • 国际标准刊号：ISSN：1000-6818
  • 国内统一刊号：ISSN：11-1892/O6
  • 邮发代号:82-163
  • 获奖情况:
  • 中文核心期刊
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  • 俄罗斯文摘杂志,美国化学文摘（网络版）,荷兰文摘与引文数据库,美国科学引文索引（扩展库）,英国科学文摘数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,英国英国皇家化学学会文摘,中国北大核心期刊（2000版）
  • 被引量:24781