Nonadiabatic Pathways of Photochemical Reactions

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户:jackchenz
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
As known for the photochemistry of organic molecules,the reactive state is usually not the initially populated one.Ultrafast nonadiabatic transitions (IC or ISC) take place prior to the system reaching the reactive state,through which favorable nonadiabatic reaction pathways are open.We have explored the complicated nonadiabatic reaction pathways for several types of photochemical reactions including the photodissociation and photoisomerization of carbonyl compounds and the DNA photodamage reactions.
其他文献
The investigations on dissociation kinetics of hydrated protonium ions,(H2O)2H+ and their deuterated species (D2O)2D+,are reported based on the harmonic and anh
会议
Two dimensional ultraviolet (2DUV) spectroscopic techniques open up new opportunities for the characterization of bio-molecular systems.The resulting correlatio
会议
Despite the progress in DFT,Becke’s three-parameter hybrid functional (B3LYP) is by far the most popular density functional in chemistry.[1] It has been widely
会议
In this talk,I will present our recent progresses in developing electronic structure methods for large systems and provide some interesting applications of thes
会议
张夫也,清华大学美术学院教授、博士生导师、学术委员会委员、艺术史论学部主任,《装饰》杂志主编,中国工艺美术学会常务理事。他在我国开创并建立了外国工艺美术史的教学与
Recently we developed a coupled-cluster approach (CC) with spin-orbit coupling (SOC) for closed-shell systems with SOC included in post-Hartee-Fock treatment.Th
会议
中国通过发展车路协同实现无人驾驶,已经成为行业共识,能不能让车路协同成为中国一个换道超车的机会,则有赖于政府主导,整个产业的共同合作,产业融合和整体协调将决定中国智
期刊
Electronic structures of heavy-element complexes are complicated due to significant relativistic effects and strong electron correlation.Theoretical investigati
会议
During protein folding,protein undergoes large conformational change.Its electronic structure is very conformation-dependent.Fixed atomic charges may not be alw
会议
采用等体积浸渍法制备了活性炭球(CS)负载Ti(SO4)2的双功能催化剂,考察了焙烧温度对Ti(SO4)2/CS催化剂选择氧化二甲醚(DME)直接合成聚甲氧基二甲醚(DMMx)催化性能的影响.结果