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GROUND-STATE: 作品数：108被引量：48H指数：4; 导出分析报告; 相关机构：重庆工业职业技术学院延边大学华中师范大学更多>>; 相关期刊：《npj Computational Materials》《Journal of Applied Mathematics and Physics》《Chinese Journal of Chemical Physics》《Journal of Wuhan University of Technology(Materials Science)》更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金河南省自然科学基金更多>>

Analysis of Ground-state Zero-field Splitting for Mn^(2+) Ions in[Co(H_(2)O)]XY_(6) (X=Si,Sn,Pt;Y=F,Cl): 《Journal of Wuhan University of Technology(Materials Science)》2021年第4期595-599,共5页LI Jufen SU Juan YI Xuebin TANG Bin WU Xinhui ZHONG Shuirong; Funded by the National Natural Science Foundation of China (Nos. 11804285 and 61601384)。; The electron paramagnetic spectra of trigonal Mn^(2+) centers in[Co(H_(2)O)_(6)]SiF6,[Co(H_(2)O)_(6)]SnF6,and[Co(H_(2)O)_(6)]PtCl6 crystals were studied on the basis of the complete energy matrices for a d5 configurat...; 关键词：[Co(H_(2)O)_(6)]SiF6 [Co(H_(2)O)_(6)]SnF_(6)and[Co(H_(2)O)_(6)]PtCl_(6) local lattice structure distortion EPR spectrum ligand-fields theory

Uranyl photocatalysis:precisely controlled oxidation of sulfides with ground-state oxygen: 《Science China Chemistry》2020年第3期291-293,共3页Wei-Min He Ying-Wu Lin Dong-Hong Yu; Sulfur-containing organic compounds such as sulfides,sulfoxides and sulfones,have played significant roles in the fields of organic synthesis,pharmaceuticals,and agrochemicals.The selective oxidation of the parent sul...; 关键词：URANYL OXIDATION GROUND-STATE OXYGEN

Mechanistic Insights into the Fluorescence Quenching of Rhodamine 6G by Graphene Oxide: 《Chinese Journal of Chemical Physics》2018年第2期165-170,245,共7页Lu Chen Lei Zhang Shen-longJiang Qun Zhang; supported by the Ministry of Science and Technology of China (No.2016YFA0200602);the National Natural Science Foundation of China (No.21573211 and No.21633007);the Fundamental Research Funds for the Central Universities (No.WK2340000063); The fluorescence quenching of Rhodamine 6G （R6G） by graphene oxide （GO） was interrogated by R6G fluorescence measurements using a set of controlled GO samples with varied C/O ratios as the quencher. The carbonyl g...; 关键词：Graphene oxide Rhodarnine 6G Fluorescence Carbonyl group Static quench-ing Sphere of action Ground-state complex

Ground-State Structure and Physical Properties of NB_2 Predicted from First Principles: 《Chinese Physics Letters》2016年第3期78-81,共4页吴旌贺刘长欣; Supported by the Natural Science Foundation of Henan Educational Committee under Grant No 2011A140006;the Key Scientific and Technological Project of He'nan Province under Grant No 152102210307; Using the newly developed particle swarm optimization algorithm on crystal structural prediction, we predict a new class of boron nitride with stoicMometry of NB2 at ambient pressure, which belongs to the tetragonal 1...; 关键词：NB IS in of Ground-State Structure and Physical Properties of NB2 Predicted from First Principles from

Theoretical Study of Geometric Structures for Ground-state Al_nC(n=2-7) Clusters被引量：2: 《Chinese Journal of Structural Chemistry》2012年第4期582-590,共9页李贵发鲁世强彭平; Supported by the National Natural Science Foundation of China (No.50771044);the Doctor Start up Foundation of Nanchang Hangkong University (EA201001034);Youth Science Foundation of Jiangxi Educational Committee (GJJ11157); With the aid of the molecular orbital DMol3 program,the energetics and electronic structures of several AlnC（n = 2-7） configurations have been searched and calculated by improved minimum energy paths（MEPs） by sett...; 关键词：density functional theory CI-NEB theory MEP optimization scheme ground state structure supervalence structure

Ground-State Properties of Ca Isotopes and Density Dependence of Symmetry Energy: 《Annual Report of China Institute of Atomic Energy》2006年第1期63-64,共2页LIANG Jun MA Zhong-yu; National Natural Science Foundation of China (10475116,10535010 and 10235020);Asia-Europe Link in Nuclear Physics and Astrophysics(CN/ASIA-LINK/008(094-791)); A relativistic mean field model is used to study the ground-state properties of neutron-rich nuclei in Ca isotopes. An additional isoscalar and isovector nonlinear coupling has been introduced in the relativistic mean...; 关键词：钙元素同位素密度能量

Kekulé-based Valence Bond Model. I. The Ground-state Properties of Conjugated π-Systems: 《Chinese Journal of Chemistry》2002年第11期1168-1179,1125,共13页黎书华马晶江元生; theNationalNaturalScienceFoundationofChina (No.2 0 0 730 2 0 ); The Kekulé-based valence bond (VB) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is demonstrated to provide satisfactory d...; 关键词：valence bond model Kekulé structures benzenoid hydrocarbons nonalternant conjugated molecules

^(19)F NMR Study on the Charge-Transfer Process between Ground-State Acceptor Fluoranil (or Pentafluorophenyl Carboxylate) and Some N-Alkylphenothiazine Donors: 《Chinese Chemical Letters》1999年第10期839-842,共4页Hu Nan YI Ji Liang SHI Zhi Hai QIU Jia Yi XU Xi Kui JIANG(Shanghai Institute of organic Chemistry. Chinese Academy of Sciences. 354Fenglin Lu, Shanghai 200032); The line positions of 19F NMR absorption of fluoranil (TFQ) or pentafluorophenylcarboxylate (PFE-16) in the presence of N-alkylphenothiazine donors have been measured. By comparing the 19F chemical shift in C6D6 of TF...; 关键词：NMR CHARGE-TRANSFER chemical shift.

EPR Study on the complex formed by charge-transfer process between ground-state acceptor chloranil and nine donors: 《Chinese Journal of Chemistry》1998年第5期397-403,共7页史济良周澄明易湖南邱志海傅瑶红蒋锡夔; EPR study showed that the semi-quinone radical anion of chloranil (TCQ) was formed in a charge-transfer process between ground state chloranil as acceptor and each one of the following ground state donors, i.e., N, N-...; 关键词：EPR CHARGE-TRANSFER tunneling effect

THE　THEORY　OF　RESONANT　AND　NONRESONANT　PUMP－PROBE　POLARIZATIONSPECTROSCOPYFORGROUND－STATECOHERENCE: 《Chinese Chemical Letters》1996年第4期353-356,共4页Yi ZHAO Guo Zhong HE(State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics. Chinese Academy of Sciences, Dalian 116023); A density matrix treatment of the time evolution of the third order polarization response describing the ground state coherence induced by ultrafast pulses is given. The explicit formulas of polarization response for ...

GROUND-STATE