A time-dependent density-functional approach to nonadiabatic electron-nucleus dynamics: formulation and photochemical application

Literature Information

Publication Date 2009-03-26
DOI 10.1039/B901144G
Impact Factor 3.676
Authors

Hirotoshi Hirai, Osamu Sugino


View Original

Abstract

To study nonadiabatic dynamics of the electrons and nuclei, the quantum chemical wavefunction methods have often been invoked to compute the nonadiabatic couplings (NACs), but time-dependent density functional theory (TD-DFT) can provide a formally exact alternative approach when the ground and one excited electronic states are concerned. Based on the density response scheme to compute the NAC vectors [J. Chem. Phys., 2007, 127, 064103], herein presented are a full quantum wave packet and a semi-classical surface hopping approach to the nonadiabatic chemical reactions for the electronically ground and excited states. The adiabatic local density approximation (ALDA) was used here but, contrary to previous simulations based on DFT or TD-DFT, no further approximations were made for the electrons. With those approaches we could successfully describe the photochemical syn–antiisomerization dynamics of a formaldimine molecule (CH2NH) and investigate the dissipation effects with use of a Langevin dynamics scheme. These simulations demonstrated an important role played by the dissipation and suggested that accurately modeling the dissipation is the next step towards a truly ab initio prediction.

Related Literature

The substrate-dependent regeneration capacity of mesenchymal stem cell spheroids derived on various biomaterial surfaces

Guo-Shiang Huang, Pai-Shan Hsieh, Ching-Shiow Tseng, Shan-hui Hsu

2014-06-09 Paper

DOI: 10.1039/C4BM00053F

Shape-stabilized phase-change materials supported by eggplant-derived porous carbon for efficient solar-to-thermal energy conversion and storage

Yaqiong Li, Xiubing Huang, Yang Li, Zuoshuai Xi, Guangtong Hai, Zhang Tao, Ge Wang

2020-01-06 Paper

DOI: 10.1039/C9SE01272A

Direct analysis of in-gel proteins by carbon nanotubes-modified paper spray ambient mass spectrometry

Feifei Han, Yuhan Yang, Jin Ouyang, Na Na

2014-10-08 Paper

DOI: 10.1039/C4AN01688B

Construction of a nanocavity structure with a carrier-selective layer for enhancement of photocatalytic hydrogen production performance

Qin Lei, Jihua Tan, Xinxin Long, Huanyu Chen, Zhongfang Lei, Zhenya Zhang

2019-12-14 Paper

DOI: 10.1039/C9SE00987F

A highly mismatched NiO2-to-Pd hetero-structure as an efficient nanocatalyst for the hydrogen evolution reaction

Dinesh Bhalothia, Lin Shuan, Yi-Jia Wu, Che Yan, Kuan-Wen Wang

2020-03-02 Paper

DOI: 10.1039/D0SE00185F

Back cover

2021-06-04 Cover

DOI: 10.1039/D1BM90057A

Fuel cell evaluation of anion exchange membranes based on poly(phenylene oxide) with different cationic group placement

Annika Carlson, Björn Eriksson, Joel S. Olsson, Göran Lindbergh, Carina Lagergren, Patric Jannasch, Rakel Wreland Lindström

2020-02-24 Paper

DOI: 10.1039/C9SE01143A

Cu2CoGeS4 nanocrystals for high performance aqueous polysulfide/iodide redox flow batteries: enhanced selectively towards the electrocatalytic conversion of polysulfides

Kai He, Tsegaye Tadesse Tsega, Nazakat Ali, Jiantao Zai, Shoushuang Huang, Xuefeng Qian, Zhiwen Chen

2020-03-18 Paper

DOI: 10.1039/C9SE01201J

You might also like

Compound Q&A

What industries use 4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine (CAS: 1015845-73-4)?

4-(4-tert-Butylphenyl)-1H-pyrazol-3-amine finds applications in various industri...

1015845-73-44-(4-tert-Butylpheny...
Compound Q&A

What industries use H3TATAB (CAS: 63557-10-8)?

H3TATAB is used in the pharmaceutical industry for the synthesis of certain orga...

63557-10-8H3TATAB
Compound Q&A

What are the main uses of 1-Ethyl-3-fluorobenzene (CAS: 696-39-9)?

1-Ethyl-3-fluorobenzene (CAS: 696-39-9) is primarily used as a precursor in the ...

696-39-91-Ethyl-3-fluorobenz...
Compound Q&A

What are the main uses of 1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CAS: 851484-94-1)?

1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is prim...

851484-94-11-(tert-Butoxycarbon...
Compound Q&A

What are the physical and chemical properties of 1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0)?

1-Cyclobutyl-4-piperidinone (CAS: 359880-05-0) is a colorless or white crystalli...

359880-05-01-Cyclobutyl-4-piper...
Compound Q&A

What is Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0)?

Pyridine-2,6-dicarboxylic acid mono-tert-butyl ester (CAS: 575433-76-0) is a che...

575433-76-0Pyridine-2,6-dicarbo...
Compound Q&A

What is the market or research trend for 2,3-Difluorophenylalanine (CAS: 236754-62-4)?

The market for 2,3-Difluorophenylalanine (CAS: 236754-62-4) is growing with incr...

236754-62-42,3-Difluorophenylal...
Compound Q&A

How is (2-Hydroxy-1-naphthyl)boronic acid (CAS: 898257-48-2) typically synthesized?

(2-Hydroxy-1-naphthyl)boronic acid can be synthesized through the reduction of 2...

898257-48-2(2-Hydroxy-1-naphthy...
1315351-28-0tert-Butyl (5-bromo-...
Compound Q&A

Are there alternatives to 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-glucopyranoside (CAS: 19833-12-6) in synthesis?

While 5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl beta-D-gluc...

19833-12-65,7-Dihydroxy-4-oxo-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.