2. 您的位置
3. 首页
4. 会议论文
5. Non-adiabatic processes in simple triatomic reactions

Non-adiabatic processes in simple triatomic reactions

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：dashao1

【摘 要】

：

We will review the quantum formulation of reactive scattering in simple A+BC abstraction reactions,in particular how both spin-orbit coupling and electronic non

【作 者】

：

Millard H.Alexander 

【机 构】

：

DepartmentofChemistryandBiochemistryandInstituteforPhysicalScienceandTechnology,UniversityofMaryland

【出 处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年6期

下载到本地 , 更方便阅读

下载此文 赞助VIP

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

We will review the quantum formulation of reactive scattering in simple A+BC abstraction reactions,in particular how both spin-orbit coupling and electronic nonadiabaticity can contribute to allowing non-Born-Oppenheimer pathways to contribute to chemical reactions.

其他文献

Singlet fission:toward design rules for sensitizers

会议

Optimized Thouless expansion as an alternative to orbital optimization schemes

Orbital optimization schemes in diverse quantum chemical models are usually based on the unitary transformation of orbitals to minimize the pertinent energy fun

会议

Electronicspintronic transport,spectroscopy,and dynamics

Modulation of the molecular orbitals in molecular systems is useful to tune the performance of electron/spin transport [1].Such transport phenomena in molecular

会议

Plasmonic arrays

This talk will emphasize recent theory and experiments which have probed the effect of arrays of gold particles in 1D,2D and 3D on optical response,with emphasi

会议

Nonlinear plasmonic spectroscopya new horizon

Our daily experience tells us that sunlight focused by a lens can result in spatially confined light with high intensity.Similarly,a metallic nanocavity can act

会议

Recent advances on the XYG3-type of doubly hybrid density functionals

Doubly hybrid(DH) functionals present a new class of density functionals,which enfold the non-local orbital-dependent components not only in the exchange part,b

会议

Time-dependent approaches to molecular excited-state propertiestheory and applications

In this talk,I will present our recent efforts in developing the computationally efficient approaches for the vibrational and vibronic spectra.

会议

Electronic processes in supramolecular systems:a multiscale strategy combing quantum chemistry and p

会议

Small-Gap systems,dispersion,and Non-adiabatic dynamics

This presentation will focus on systems and properties considered hard or intractable with conventional electronic structure methods.In the first part,I will re

会议

Avoiding the Born-Oppenheimer separation between electrons and protons:explicitly correlated wavefun

会议