Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：qishikdjj

【摘要】

：

【作者】

：

Weiwei Xie Shuming Bai Lili Zhu Qiang Shi

【机构】

：

Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of

【出处】

：

International Conference on Theoretical and High Performance

【发表日期】

：

2013年4期

【关键词】

：

non-adiabatic limit Ehrenfest surface hopping spin-boson

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 investigate the applicability of the Ehrenfest and surface hopping methods to calculate electron transfer rates using the spin-boson model with different parameters.Rate constants are obtained from short time dynamics performed in both the diabatic and adiabatic basis sets.Numerical results and theoretical analysis show that these two methods can be reasonably accurate in the nonadiabatic limit, by staying close to an approximate Fermis golden rule.

其他文献

Carboxylation of Olefins by Carbon Dioxide Radical Anion in Gas-phase Water Clusters

Hydrated carbon dioxide radical anions CO2·-(H2O)n in the gas phase[1] undergo interesting ion-molecule reactions, for instance,with CH3SH to form C-H bond via hydrogen-atom transfer, yielding HCO2-.[

会议

carbon dioxide activationcarboxylation of olefinselectrochemical synthesesion

Photochemical processes of solar water-splitting with organic chromophores

Solar water-splitting with organic chromophores is one of the most encouraging ways for hydrogen production.In this study, the photochemistry of a two-step homolytic dissociation of water with organic

会议

Rational Design of organic functional materials for energy and environmental applications

Applying quantum mechanics and molecular dynamics simulation methods, we designed several efficient organic functional materials for energy and environmental applications.First, we combined the quantu

会议

The Origin of the High Regioselective Copper-Catalyzed Benzylic C-H Amination by N-Fluorobenzenesulf

Transition-metal-catalyzed C-H bond functionalizations are of great synthetic and theoretical values.1 Direct C(sp3)-H animation has led to significant results since the discovery of metal nitrenoids,

会议

Copper-catalyzedbenzylic C-H aminationsingle-electron transfer

Mechanisms for the Gaseous Hydrolysis of Thionyl Tetrafluoride (SOF4) to Form Sulfuryl Fluoride (SO2

SO2F2 plays important roles in the gas-insulated switchgear (GIS) equipment because it has been widely used as the characteristic gas in discharge diagnostics.However, the mechanism for the formation

会议

HydrolysisWater-catalyzedSOF4SO2F2Rate constant

Theoretical calculations of dehydrogenation and dehydration reactions of formic acid on the α-Al2O3(

Alumina is used extensively as a substrate for heterogeneous catalysis.Formic acid is the potential source of H2 for fuel cells.The dehydrogenation/dehydration reactions of formic acid on α-Al2O3(0001

会议

α-Al203(0001)formic acidDFTcatalysisreaction mechanism

Interplay between Halogen Bonds and Aromatic π Interactions: A Combined Theoretical and Crystallogra

Mutual Influence between halogen bonds and aromatic π interactions, such as ion-π,lone pair-π,π-π stacking and X-π interactions, were systematically investigated by means of correlated an initio and d

会议

Absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum

We investigate the calculation of absorption spectral based on the mixed quantum classical Liouville equation (MQCL) methods.It has been shown previously that, for a single excited state, an averaged

会议

A comparison of geometric parameters from the PBE-based double hybrid functional PBE0-DH, PBE0-2 and

We present a systematic investigation on the optimized geometric parameters for covalently bonded molecules, nonbonded intermolecular complexes and transition state structures from three PBE[1] (Perde

会议

Crystal Plane Effects of Co3O4 on Electrochemical Detection of Heavy Metal Ions

In recent years, the existence of heavy metal ions (HMIs) in drinking water has attracted increasing concern due to their direct adverse impact on human health and the environment.Very recently, nanos

会议

crystal plane effectheavy metal ionadsorptiondensity functional theory

Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit

其他学术论文