Exploring coherent electron excitation and migration dynamics by electron diffraction with ultrashort X-ray pulses
Literature Information
Kai-Jun Yuan, André D. Bandrauk
Exploring ultrafast charge migration is of great importance in biological and chemical reactions. We present a scheme to monitor attosecond charge migration in molecules by electron diffraction with spatial and temporal resolutions from ab initio numerical simulations. An ultraviolet pulse creates a coherent superposition of electronic states, after which a time-delayed attosecond X-ray pulse is used to ionize the molecule. It is found that diffraction patterns in the X-ray photoelectron spectra show an asymmetric structure, which is dependent on the time delay between the pump–probe pulses, encoding the information of molecular orbital symmetry and chemical bonding. We describe these phenomena by developing an electronic time-dependent ultrafast molecular photoionization model of a coherent superposition state. The periodical distortion of electron diffraction patterns illustrates the evolution of the electronic coherence, providing a tool for attosecond imaging of ultrafast molecular reaction processes.
Recommended Journals
Related Literature
Comprehensive benchmarking of density matrix functional approximations‡
Mireia Via-Nadal
DOI: 10.1039/C7CP03349D
Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene
Yanan Tang, Huadou Chai, Weiguang Chen, Xiao Cui, Yaqiang Ma, Mingyu Zhao
DOI: 10.1039/C7CP05683D
Exploring coherent electron excitation and migration dynamics by electron diffraction with ultrashort X-ray pulses
Kai-Jun Yuan, André D. Bandrauk
DOI: 10.1039/C7CP05067D
Catalytic mechanism of phenylacetone monooxygenases for non-native linear substrates
Miguel de Abreu, Lyndsey J. Ferguson, Derek J. Quinn, Thomas S. Moody, Meilan Huang
DOI: 10.1039/C7CP03640J
A novel combined chemical kinetic and trapping method for probing the relationships between chemical reactivity and interfacial H2O, Br− and H+ ion molarities in CTAB/C12E6 mixed micelles
Laurence S. Romsted, Yongliang Zhang, Xiang Gao, Qing Gu, Changyao Liu
DOI: 10.1039/C7CP03413J
Melting kinetics of superheated crystals of glucose and fructose
Tatsiana Liavitskaya, Lily Birx, Sergey Vyazovkin
DOI: 10.1039/C7CP05486F
Cooperative hydrogen bonds form a pseudocycle stabilizing an isolated complex of isocyanic acid with urea
John C. Mullaney, Chris Medcraft, David P. Tew, Luke Lewis-Borrell, Bernard T. Golding, Nicholas R. Walker, Anthony C. Legon
DOI: 10.1039/C7CP04315E
Relativistic effects at the Cu2O2 core – a density functional theory study
Matthias Witte, Sonja Herres-Pawlis
DOI: 10.1039/C7CP04686C
Surface modification induced enhanced CO2 sorption in cucurbit[6]uril, an organic porous material
Midhun Mohan, T. Suzuki, Saju Pillai, K. G. K. Warrier, U. S. Hareesh, J. D. Gale
DOI: 10.1039/C7CP03866F
You might also like
What is 3-Fluoro-2-methylbenzylamine (CAS: 771573-36-5)?
3-Fluoro-2-methylbenzylamine is an organic compound with the CAS number 771573-3...
Is Tert-butyl 2-(oxetan-3-ylidene)acetate (CAS: 1207175-03-8) safe?
Tert-butyl 2-(oxetan-3-ylidene)acetate is considered safe for its intended uses ...
What precautions should be taken when handling 4-Acetyl-2-fluorobenzonitrile (CAS: 214760-18-6)?
Proper personal protective equipment (PPE) such as gloves, goggles, and a lab co...
How is 2-Ethyl-4-methyl-1,3-thiazole (CAS: 15679-12-6) typically synthesized?
2-Ethyl-4-methyl-1,3-thiazole is commonly synthesized via the reaction of thiour...
How should 5',5''-([2,2'-Bithiophene]-5,5'-diyl)bis(([1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid)) (CAS: 1227780-71-3) be stored?
This compound should be stored in a cool, dry place away from direct sunlight an...
What regulatory guidelines apply to L-Lysine Acetate Salt (CAS: 52315-92-1)?
L-Lysine Acetate Salt (CAS: 52315-92-1) is subject to various regulatory guideli...
Is 6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) safe?
6-Fluoro-3-hydroxy-2-pyrazinecarboxamide (CAS: 259793-96-9) is generally conside...
What are the physical and chemical properties of 1,1'-Sulfonylbis(1H-imidazole) (CAS: 7189-69-7)?
1,1'-Sulfonylbis(1H-imidazole) is a crystalline solid with a molecular weight of...
What industries use 4-methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5)?
4-Methyl-7-nitro-1H-indole-3-carbonitrile (CAS: 289483-82-5) is primarily used i...
How should waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) be handled?
Waste containing 5-Bromo-3-indolyl-beta-galactoside (CAS: 97753-82-7) should be ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure 5-Methoxy-1H-pyrrolo[3,2-b]pyridine structure](https://static.chemtradehub.com/structs/172/17288-40-3-a8d1.webp)
![5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure 5-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine structure](https://static.chemtradehub.com/structs/865/865362-74-9-0091.webp)
![O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure O-Benzyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-threonine structure](https://static.chemtradehub.com/structs/198/198561-81-8-a56e.webp)
