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学科主题: 物理化学
题名: Large-scale quantum dynamics simulations of molecular systems
作者: Zhang DH(张东辉)
会议名称: 2010 International Chemical Congress of Pacific Basin Societies :Quantum Coherence and its Control in Condensed Phases
会议日期: 2010-12-15
出版日期: 2010-12-15
会议地点: 美国
其他题名: 分子体系的大尺度量子动力学模拟
通讯作者: 张东辉
部门归属: 十一室
主办者: 美国化学会,加拿大化学会、日本化学会、新西兰化学会、澳大利亚皇家化学会,韩国化学会, 中国化学会
摘要: In this talk, I will present some of our recent work on large-scale quantum dynamical studies of molecular systems. Specifically, I will first present the full dimensional quantum simulation of the unimolecular dissociation of HOOH which requires a propagation time of more than 30ps. Following that, I will show some seven dimensional quantum dynamical results for the F+CHD3 reaction. With two heavy atoms, a large exothermicity, and a long range interaction in product channel, the reaction is the most challenging system studied quantum mechanically so far.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114454
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Zhang DH. Large-scale quantum dynamics simulations of molecular systems[C]. 见:2010 International Chemical Congress of Pacific Basin Societies :Quantum Coherence and its Control in Condensed Phases. 美国. 2010-12-15.
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