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One approach to calculating the solvent reorganization energy of intramolecular electron transfer

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Chinese Science Bulletin 2003年第1期48卷 35-38页

作者： fu kexiang1,2. li xiangyuan1, {2. {2. & LU Shen{2.ang1 1. college of chemical engineering, sichuan university, Chengdu 610065, china 2. college of Physics, sichuan university, Chengdu 610064, china Correspondence should be addressed to li xiangyuan (e-mail: xyli@***) college of {1. {2. Sichuan University Chengdu 610065 China college of Physics Sichuan University Chengdu 610064 China

On the basis of the electromagnetic field theory and the spherical cavity approximation, the expressions ofGibbs free energies under equilibrium and non-equilibrium solvation conditions are obtained by solving the electrostatic potential equations with boundary conditions. The surface charges produced by the orientational polarization of equi-librium solvation are taken fixed in the case of non-equilibrium situation, for the slow-response of the orientational polarization to electron transfer of the solvent molecules. Anew expression of solvent reorganization energy has beenobtained and this method is applied to the electron transfer systems, NO+/NO, NO2./NO2. and NO2./NO. The solvent reorganization energies have been evaluated.

关键词：分子内电子传递溶剂重排能定向极化自由能电子极化计算方法

Vertical ionization energies of halogen anions in solution

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Science china Chemistry 2010年第6期53卷 1316-1321页

作者： CHENG XueMin,zhu quan,WANG XingJian,li YunKui & li {2. {2. of chemical engineering,sichuan university,Chengdu 610065,china 1. college of {1. {2. Sichuan University Chengdu 610065 China

Based on the constrained equilibrium state theory,the nonequilibrium solvation energy is derived in the framework of the continuum *** formula for spectral shift and vertical ionization energy are deduced for a single sphere cavity with the point charge *** new model is adopted to investigate the vertical ionization for halogen atomic and molecular anions X(X = Cl,Br,I,Cl2.Br2.I2. in aqueous *** to the calculation using the CCSD-t/aug-cc-pVQZ method in vacuum,our final estimated vertical ionization energies in solution are very close to the experimental observations,while the traditional nonequilibrium solvation theory overestimates these vertical ionization energies.

关键词： vertical ionization energy spectral shift constrained equilibrium state

Single-sphere model for solvent reorganization energy and its application to electron transfer

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Chinese Science Bulletin 2006年第8期51卷 902-905页

作者： ZHOU Chongwen zhu {1. {2. kexiang li {2. college of {1. {2. Sichuan University Chengdu 611065China

In this work, the authors give detailed deductions and develop the single-sphere model of solvent reorganization energy in electron transfer with point dipole approximation. At the level of DFT/6- 31.+G**, the electron transfer between 7,7,8,8-tet-racyanoquinodimethane and its anion has been investigated. Using the novel single-sphere model, the authors evaluate the solvent reorganization energy of this system, and the computational result proves rational in comparison with the experimental estimations.

关键词：电子转移非平衡溶剂化物单球模型溶剂重组能

Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics

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Chinese Science Bulletin 2006年第24期51卷 2951-2958页

作者： zhu {1. liU Jifeng {2. kexiang HAN Keli li {2. college of {1. {2. Sichuan University Chengdu 610065 China Dalian Institute of {1. Physics Chinese Academy of Sciences Dalian 116023 China

By introducing the concept of spring energy of permanent dipole and taking the conforma-tions of solvent molecules into account,the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme,with the spatial distribution of the discrete permanent charges and induced dipoles of the sol-vent molecules involved. The energy change of sol-ute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the it-eration cycles of the self-consistent field. The ex-pression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations,the av-eraged solvent electrostatic potential/molecular dy-namics program is modified and adopted to investi-gate the equilibrium solvation energy of water mole-cule and spectral shift of acrolein.

关键词：丙烯醛分子动力学溶剂模型谱移非平衡溶剂化静电自由能

Cavity Radius Determination for Implicit Consideration of the Solvent Effect on the Electronic Spectra

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Cavity Radius Determination for Implicit Consideration of th...

CEPC Technical Design Report

中国化学会第2.届学术年会

作者： Yun-Kui li,{1. zhu,Ke-Xiang {2.,Xiang-Yuan li college of {2. engineering,sichuan university,Chengdu 61.065

＜正＞On the basis of our previous exploration of the nonequilibrium polarization effect of the solvent medium,[1. an implicit solvation model is presented in this work to estimate the solvent effect on the UV/Vis absorption spectra in aqueous *** new analytical expression for the solvatochromic shift in continuum model is deduced with

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Radiation Detection Technology and Methods 2024年第1期8卷 I0003-I0016,1-1091页

作者： Waleed Abdallah Tiago Carlos Adorno de Freitas Konstantin Afanaciev Shakeel Ahmad Ijaz Ahmed Xiaocong Ai Abid Aleem Wolfgang Altmannshofer Fabio Alves Weiming An Rui An Daniele Paolo Anderle Stefan Antusch Yasuo Arai Andrej Arbuzov Abdesslam Arhrib Mustafa Ashry Sha Bai Yu Bai Yang Bai Vipul Bairathi Csaba Balazs Philip Bambade Yong Ban Tripamo Bandyopadhyay Shou-Shan Bao Desmond P.Barber Ayse Bat Varvara Batozskaya Subash Chandra Behera Alexander Belyaev Michele Bertucci Xiao-Jun Bi Yuanjie Bi Tianjian Bian Fabrizio Bianchi Thomas Biekotter Michela Biglietti Shalva Bilanishvili Deng Binglin Denis Bodrov Anton Bogomyagkov Serge Bondarenko Stewart Boogert Maarten Boonekamp Marcello Borri Angelo Bosotti Vincent Boudry Mohammed Boukidi Igor Boyko Ivanka Bozovic Giuseppe Bozzi Jean-Claude Brient Anastasiia Budzinskaya Masroor Bukhari Vladimir Bytev Giacomo Cacciapaglia Hua Cai Wenyong Cai Wujun Cai Yijian Cai Yizhou Cai Yuchen Cai Haiying Cai Huacheng Cai Lorenzo Calibbi Junsong Cang Guofu Cao Jianshe Cao Antoine Chance Xuejun Chang Yue Chang Zhe Chang Xinyuan Chang Wei Chao Auttakit Chatrabhuti Yimin Che Yuzhi Che Bin Chen Danping Chen fuqing Chen fusan Chen Gang Chen Guoming Chen Hua-Xing Chen Huirun Chen Jinhui Chen Ji-Yuan Chen Kai Chen Mali Chen Mingjun Chen Mingshui Chen Ning Chen Shanhong Chen Shanzhen Chen Shao-Long Chen Shaomin Chen Shiqiang Chen Tianlu Chen Wei Chen Xiang Chen Xiaoyu Chen Xin Chen Xun Chen Xurong Chen Ye Chen Ying Chen Yukai Chen Zelin Chen Zilin Chen Gang Chen Boping Chen Chunhui Chen Hok Chuen Cheng Huajie Cheng Shan Cheng Tongguang Cheng Yunlong Chi Pietro Chimenti Wen Han Chiu Guk Cho Ming-Chung Chu Xiaotong Chu Ziliang Chu Guglielmo Coloretti Andreas Crivellin Hanhua Cui Xiaohao Cui Zhaoyuan Cui Brunella D'Anzi ling-Yun Dai Xinchen Dai Xuwen Dai Antonio De Maria Nicola De Filippis Christophe De La Taille Francesca De Mori Chiara De Sio Elisa Del Core Shuangxue Deng Wei-Tian Deng Zhi Deng Ziyan Deng Bhupal Dev Tang Dewen Biagio Di Micco Ran Ding Siqin Dingl Yadong Ding Haiyi Dong Jianin AGH university of Science and Technology Faculty of Physics and Applied Computer ScienceKrakow Anhui university HefeiAnhui Applied Physics Department Federal Urdu University of ArtsScience and TechnologyIslamabad Banaras Hindu university Institute of ScienceVaranasi Bandirma Onyedi Eylul university Bandirma Beihang university Beijing Beijing Computational Science Research Center Beijing Beijing Conveyi LTD Beijing Beijing Glass Research Institute Co. LtdBeijing Beijing Institute of Technology Beijing Beijing Normal university Beijing Brown university ProvidenceRI Budker Institute of Nuclear Physics Novosibirsk Cadi Ayyad university Laboratory of Fundamental and Applied PhysicsPolydisciplinary FacultyMarrakech Cairo university Giza Center for Theory and Computation National Tsing Hua UniversityHsinchu Central china Normal {1. WuhanHubei Central South university ChangshaHunan Centro de Fisica Teorica de Particulas Universidade Tecnica de LisboaLisboa Chengdu KaitengSifang Digital Radio&TV Equipment Co. LtdChengduSichuan china academy of {1. physics MianyangSichuan china building materials academy Beijing china Center of Advanced Science and Technology Beijing china Institute of Atomic Energy Beijing china Ji{1.ang university HangzhouZhejiang china Nuclear Instrument CO. LTDBeijing china {1. of Geosciences Beijing china {1. of Geosciences WuhanHubei china {1. of Mining and Technology XuzhouJiangsu china West Normal {1. NanchongSichuan Chongqing university Department of PhysicsChongqing Chulalongkorn university Bangkok City university of Hong Kong Department of PhysicsHong Kong Cockcroft Institute Daresbury Cornell university IthacaNY CPPM(AMU/IPhU&CNRS/INP) Marseille Dalian Minzu {1. DalianLiaoning Dalian {1. of Technology Department of PhysicsDalian Deutsches Elektronen-Synchrotron DESY Hamburg Dzhelepov Laboratory of Nuclear Problems of Joint Institute for Nuclear Research(DLNP JINR) Dubna East china {1. Of Science And Technol

The Circular Electron Positron Collider(CEPC)is a large scientific project initiated and hosted by{1.,fostered through extensive collaboration with international *** complex comprises four accelerators:a 30 GeV linac,a 1.1.GeV Damping Ring,a Booster capable of achieving energies up to 1.0 GeV,and a Collider operating at varying energy modes(Z,W,H,and tt).The linac and Damping Ring are situated on the surface,while the subterranean Booster and Collider are housed in a 1.0 km circumference underground tunnel,strategically accommodating future expansion with provisions for a potential Super Proton Proton Collider(SPPC).The CEPC primarily serves as a Higgs *** its baseline design with synchrotron radiation(SR)power of 30 MW per beam,it can achieve a luminosity of 5×1.^(34)cm^(-2.s^(-1.per interaction point(IP),resulting in an integrated luminosity of 1. ab^(-1.for two IPs over a decade,producing 2.6 million Higgs *** the SR power to 50 MW per beam expands the CEPC's capability to generate 4.3 million Higgs bosons,facilitating precise measurements of Higgs coupling at sub-percent levels,exceeding the precision expected from the HL-LHC by an order of *** Technical Design Report(TDR)follows the Preliminary Conceptual Design Report(Pre-CDR,2.1.)and the Conceptual Design Report(CDR,2.1.),comprehensively detailing the machine's layout,performance metrics,physical design and analysis,technical systems design,R&D and prototyping efforts,and associated civil {2. ***,it includes a cost estimate and a preliminary construction timeline,establishing a framework for forthcoming {2. design phase and site selection *** is anticipated to begin around 2.2.-2.2.,pending government approval,with an estimated duration of 8 *** commencement of experiments and data collection could potentially be initiated in the mid-2.30s.

关键词： initiated exceeding precise