Li++I-2(-), the ab initio potential energy surfaces ( PES) of two electronic states (ionic B-2(2) state and covalent (2)A(1) state) were constructed by use of QCISD (T) method. Minimum energy reaction path on each PES and the crossing curve of the two-state PES were abstracted. According to the results, the most probable crossing radius (R-c(max)) between the ionic and covalent states was determined, and the fine electronic structure on the crossing point was calculated. The electron affinity of I-2 molecule and the dissociation energy of I-2(-) anion and the ionization potential of Li atom obtained from present PES are quite in agreement with the experimental and spectrum data. The ion-pair formation probability was calculated using Landau-Zener formula, and from it the scattering resonance state was found, which is similar to the Na+I-2-->Na++I-2(-) system. [article_dt] => Article [publication_type] => J [begin_page] => 1477 [author_en] => Sun, XM; Zhang, J; Feng, DC; Cai, ZT; Bian, WS [format_cscd_No] => 5c8c1df32c5c6ef5cb61eec17c149eeb-371538329 [volume] => 62 [publisher] => SCIENCE CHINA PRESS [get_data] => 2018-08-29 [keyword_en] => ab initio potential energy surface of two electronic states; ion-pair; formation probability; nonadiabatic coupling; scattering resonance state [page] => 1477-1483 [keyword_plu] => DIFFERENTIAL CROSS-SECTIONS; POTENTIAL-ENERGY SURFACES; SIMPLE CHEMICAL REACTIONS; MONTE CARLO TRAJECTORIES; TRANSITION-STATE REGION; ELECTRON-JUMP MODEL; REACTION-PRODUCTS; CONFIGURATION-INTERACTION; HALOGEN MOLECULES; NUCLEAR REACTIONS [format_publication_cn] => 6918be3b26b1fa6ec0424f6071208a75331227575 [publication_iso] => Acta Chim. Sin. [format_title_en_publication_en_pub_year] => 716061a46dbad6900467778d39ee56fc-926233727 [format_title_en] => 431f98da6d1e6c6bc5eeb4ea60eec44d138530212 [publisher_city] => BEIJING [cite_cscd] => 0 [pub_date] => AUG 28 [publication_info] => 0567-7351(2004)62:16<1477:LZDSCF>2.0.TX;2-Z [hx_id] => 2377,2378,2371 [email_c] => zhtcai@sdu.edu.cn [email] => zhtcai@sdu.edu.cn [reference_No] => 61 [format_issn_issue_page_pub_year] => 59aeb44408fbcb73e9c73dfc1d822dc638594057 [cite_awos] => 0 [cscd_No] => CSCD:1670942 [wos_No] => WOS:000223627900005 [format_wos_No] => a704138896afc2a53426b56c5d6b72b51336553184 [wos_sub] => Chemistry, Multidisciplinary [research_area] => Chemistry [check_180] => 0 [publisher_ad] => 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA [standard_in] => Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China; State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China [scopus_No] => 2-s2.0-33750435952 [title_en] => Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability [format_publication_en] => 169b60c7845c9e5f36906950b18f11111348184734 [jl_language] => chinese [jl_article_dt] => 期刊论文 [jl_author_test] => uirtypical3,upersonid23586,uirtstag0,unameuu5b59u5b5du654f,uuindex0,usureu0,utindex0,uirtag6,uirinspecttag0,uirauthortype0,unameuu5f20u541b,upersonid25489 [jl_publication_en] => actachimicasinica [sys_author_jg_last_arr] => 中国,中国 [jl_keyword_en] => abinitiopotentialenergysurfaceoftwoelectronicstates,nonadiabaticcoupling,formationprobability,ionpair,scatteringresonancestate [sys_author_in_last_arr] => china [jl_publisher] => sciencechinapress [sys_author_id] => [id] => LQkwvmUBFjIhTVEbmrnE [tags] => 0 ) [18] => Array ( [batch2] => 1,2,6 [batch] => 3249,3250,3252,3254,3243,3241 [tag] => 0 [abstract_cn] => 绘制了CTAB/正丁醇 /水 /苯乙烯构成的微乳液体系的相图 ,研究了增溶苯乙烯的含量对相态的影响 .通过1 HNMR的测定 ,得出苯乙烯分子主要分布于微乳液滴的栅栏层中 ,而在微乳液滴内核的增溶量较少 .同时 ,空间位阻效应使得苯乙烯分子几乎无法增溶在CTAB分子的N CH3 基团附近 .通过1 3 CNMR谱的研究发现 ,苯乙烯分子在栅栏层中的增溶是不均匀的 ,在CTAB分子的 β碳原子附近增溶量最多 ,增溶物苯乙烯的增溶量沿着CTAB分子的烃链自外向内逐渐减少 .正丁醇分子的1 3 C化学位移的变化趋势呈“V”字形 ,正是因为苯乙烯的加入使得正丁醇分子在微乳液的分散相之间的分配发生了改变... [keyword_cn] => 苯乙烯;微乳液;CTAB;增溶;HR-NMR [article_id] => 249102,105807,490270,648096,661460,330455 [clc] => O657.3 [author_jg] => [石元昌] 山东大学材料学院, 济南, 山东 250061, 中国.@@@[吴佑实] 山东大学材料学院, 济南, 山东 250061, 中国.@@@[李干佐] 山东大学, 胶体与界面化学教育部重点实验室, 济南, 山东 250100, 中国 [format_title_cn_publication_cn_pub_year] => d081dea4702678423737df858f05f5e0-198177997 [hints] => 3 [issue] => 4 [sys_level_num] => 2_3 [sys_jg_type] => 11,5 [format_issn_issue_page_pub_year] => 63179dc158112ba6d9748ad635f1a285-1649937331 [source_type] => 351 [pub_year] => 2004 [pub_date] => FEB 28 [pages] => 5 [from_id] => 76,75,73,80,78,85 [author_cn] => 石元昌,吴佑实,李干佐 [issn] => 0567-7351 [uri] => https://www.scopus.com/inward/record.uri?eid=2-s2.0-33744807578&partnerID=40&md5=b830622e0a4403e469c5e9578073a42c [publication_cn] => 化学学报 [title_cn] => 高分辨NMR研究苯乙烯在CTAB微乳液体系中的增溶行为 [CSSN] => 31-1320/O6 [SYS_TAG] => 3 [format_title_cn_issn_pub_year] => 28703957d11aef7c983fda1c2a26f510-1881838151 [page] => 424-428+343 [hb_type] => 2 [article_dt] => Article [hb_batch] => title_cn_publication_cn_pub_year_2_3 [publication_en] => ACTA CHIMICA SINICA [cite_wos] => 3 [fund_No] => 教育部科技发展计划重点基金 [check_3Y] => 8 [language] => Chinese [delivery_No] => 776GU [format_title] => 00b49a519e0586998e8e2da4f33b742b-724253946 [cauthor_ad] => [Shi, YC]Shandong Univ, Coll Mat Sci & Engn, Jinan 250061, Peoples R China. [author_fn] => Shi, YC; Wu, YS; Li, GZ [reference] => Bijma K, 1997, LANGMUIR, V13, P4843, DOI 10.1021/la970171q@@@CEGLIE A, 1987, J COLLOID INTERF SCI, V115, P115, DOI@@@10.1016/0021-9797(87)90015-4@@@GUO JS, 1990, J COLLOID INTERF SCI, V140, P175, DOI@@@10.1016/0021-9797(90)90333-J@@@@@@Hao JC, 2001, J POLYM SCI POL CHEM, V39, P3320, DOI 10.1002/pola.1315@@@LI GZ, 1982, J AM OIL CHEM SOC, V59, P569, DOI 10.1007/BF02636326@@@Maria T, 1997, J. Langmuir, V13, P4843@@@MIYAGISHI S, 1980, J COLLOID INTERF SCI, V78, P195, DOI@@@10.1016/0021-9797(80)90507-X@@@@@@STOFFER JO, 1980, J POLYM SCI POL CHEM, V18, P2641, DOI@@@10.1002/pol.1980.170180822@@@@@@Zhang YQ, 1997, ACTA PHYS-CHIM SIN, V13, P1024, DOI@@@10.3866/PKU.WHXB19971113@@@张为灿, 2000, 高等学校化学学报, V21, P1261@@@石元昌, 1998, 化学学报, V56, P880@@@李干佐, 1995, 科学通报, V40, P799@@@李干佐, 1986, 物理化学学报, V2, P183 [publication_29] => ACTA CHIM SINICA [end_page] => 428 [abstract_en] => The phase diagrams of CTAB/n-butanoUwater/styrene system were constructed with variable amounts of styrene, and the effect of the styrene contents on the microemulsion stability was also studied. The solubilization of styrene in the O/W microemulsion systems was investigated by H-1 NMR method. The results showed that the solubilization site was mainly in the palisade layer of the microemulsions and less of styrene was located in the inner core. Meanwhile, due to the steric hindrance effect styrene molecules can be hardly distributed near the N-CH3 group of CTAB. By means of C-13 NMR, it was found that the solubilization of styrene in the palisade layer was not uniform I the location of the highest styrene content was around the g-carbon of CTAB, and its content was gradually decreased from the outer to inner along the hydrocarbon chain of CTAB. The tendency of C-13 NMR value of n-butanol with molar fraction of styrene was like the type of \'V\', and it was due to the addition of styrene that may change the partitioning of n-butanol between the microemulsion phases. [author_in] => [Shi, Y.-C] College of Materials Science and Engineering, Shandong University, Jinan 250061, China@@@[ Wu, Y.-S] College of Materials Science and Engineering, Shandong University, Jinan 250061, China@@@[ Li, G.-Z] Key Laboratory for Colloid and Interface Chemistry of State Education Ministry, Shandong University, Jinan 250100, China [publication_type] => J [begin_page] => 424 [author_en] => Shi, YC; Wu, YS; Li, GZ [volume] => 62 [get_data] => 2018-08-29 [publisher] => SCIENCE CHINA PRESS [keyword_en] => styrene; microemulsion; CTAB; solubilization; HR-NMR [format_publication_cn] => 6918be3b26b1fa6ec0424f6071208a75331227575 [keyword_plu] => POLYMERIZATION; OIL; ALCOHOL [publication_iso] => Acta Chim. Sin. [format_title_en] => be4a4cd2f2f43f6923032cdf1f134c84-1195265743 [publisher_city] => BEIJING [hx_id] => 2377,2378,2371 [reference_No] => 13 [email] => yuanchshi@sina.com [cite_awos] => 4 [wos_No] => WOS:000189108900016 [wos_sub] => Chemistry, Multidisciplinary [research_area] => Chemistry [check_180] => 0 [publisher_ad] => 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA [title_en] => High resolution NMR study on solubilization behavior of styrene in CTAB microemulsion system [format_publication_en] => 169b60c7845c9e5f36906950b18f11111348184734 [jl_language] => chinese [jl_publication_cn] => 化学学报 [jl_article_dt] => 期刊论文 [jl_publication_en] => actachimicasinica [jl_country] => 中国,中国 [jl_keyword_en] => hrnmr,styrene,ctab,solubilization,microemulsion [jl_keyword_cn] => hrnmr,ctab,微乳液,苯乙烯,增溶 [jl_clc] => o6573 [jl_publisher] => sciencechinapress [author_id] => 23301 [author_test] => Array ( [0] => Array ( [sure] => 1 [irmagnum] => 0 [u_index] => 0 [name] => 石元昌 [sys_author_id] => Array ( [0] => 23301 ) [irtag] => 0 [t_index] => 0 [person_id] => 23301 ) ) [company_id] => 143,16 [sys_subject_sort] => 0,0 [college_parent_id] => 143,16 [company_test] => Array,Array [sys_author_id_arr] => [cscd_No] => CSCD:1614024 [jl_publication_cn_publication_en] => actachimicasinica,化学学报 [jl_keyword_cn_keyword_en] => hrnmr,ctab,solubilization,microemulsion,styrene,增溶,苯乙烯,微乳液 [sys_author_id] => 23301 [format_cscd_No] => be24e6bc2220c95829acc94c24619d201494261164 [format_title_en_publication_en_pub_year] => 59aceb4db18eaf17d13ced1d1c433dab1742045121 [format_wos_No] => 1973cc00c3a87d49ef26bd9bfd3f2f50-1649979653 [format_title_en_issn_pub_year] => a84a89e0970a208fc78827ea0afcd7ff855269660 [format_scopus_No] => aa69e7738706d3517a4468e1046509a9-854176723 [standard_in] => College of Materials Science and Engineering, Shandong University, Jinan 250061, China; Key Laboratory for Colloid and Interface Chemistry of State Education Ministry, Shandong University, Jinan 250100, China [cauthor] => Shi, YC(yuanchshi@sina.com) [datebase] => Scopus [cite_scopus] => 3 [sys_priority_field] => 76 [scopus_No] => 2-s2.0-33744807578 [id] => 5w1EvmUBFjIhTVEbKGBy [tags] => 0 ) [19] => Array ( [batch2] => 1,2 [batch] => 3250,3249,3252,3254,3241 [tag] => 0 [abstract_cn] => 用密度泛函理论结合对称性破损态方法对氮氧双自由基以及铜(Ⅱ)-氮氧自由基配合物的磁耦合常数进行了计算.结果表明铜(Ⅱ)-氮氧自由基配合物为铁磁耦合.对配合物磁轨道进行了分析,表明体系的铁磁耦合作用主要来自于Cu离子的轨道与自由基的π*轨道正交.自旋密度分布分析显示:在氮氧自由基与金属铜两个自旋耦合片的自旋耦合主要来自于中心Cu离子的轨道电子向氮氧自由基上的π*轨道的电子转移,这一电子特征的变化引起的自旋离域在Cu离子和氮氧自由基片的铁磁耦合中起到了重要的作用. [keyword_cn] => 氮氧自由基;铜(Ⅱ);配合物;自旋密度;密度泛函理论;离子;电子转移;自旋耦合;作用;分析; [clc] => O614.121 O626 [author_jg] => [孙友敏] 山东大学理论化学研究所, 济南, 山东 250100, 中国.@@@[刘成卜] 山东大学理论化学研究所, 济南, 山东 250100, 中国.@@@[王若曦] 山东大学理论化学研究所, 济南, 山东 250100, 中国 [format_title_cn_publication_cn_pub_year] => 20ba7341f384de76777fc58d3b991fcd20232310 [from_id] => 75,78,73,80,85 [issue] => 23 [sys_level_num] => 2_1 [sys_jg_type] => 0,5 [source_type] => 351 [pub_year] => 2004 [article_id] => 237897,329113,664289,581862,26437 [pages] => 5 [hints] => 1 [author_cn] => 孙友敏[1];刘成卜[1];王若曦[1] [issn] => 0567-7351 [uri] => http://lib.cqvip.com/qk/91047X/200423/11290175.html [publication_cn] => 化学学报 [title_cn] => 铜（Ⅱ）氮氧自由基配合物铁磁耦合机理的理论研究 [CSSN] => 31-1320/O6 [SYS_TAG] => 3 [format_title_cn_issn_pub_year] => daac3d15c6e668d21ca7d490c2b5ba68-1310732291 [hb_type] => 2 [hb_batch] => title_cn_publication_cn_pub_year_2_3 [publication_en] => ACTA CHIMICA SINICA [cite_wos] => 0 [fund_No] => 国家自然科学基金; 山东省自然科学基金资助项目 [check_3Y] => 7 [language] => Chinese [delivery_No] => 880PB [format_title] => 13575a303463c6f0a058cbb8e06f4239-1475411273 [cauthor_ad] => [Liu, CB]Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China. [author_fn] => Sun, YM; Liu, CB; Wang, RX [reference] => Becke A D, 1998, Phys. Rev, V38, P3098@@@Bi SW, 2002, J PHYS CHEM B, V106, P10786, DOI 10.1021/jp0201276@@@Blanchet-Boiteux C, 2000, J PHYS CHEM A, V104, P2091, DOI@@@10.1021/jp993535r@@@CANESCHI A, 1988, INORG CHEM, V27, P1756, DOI 10.1021/ic00283a018@@@Chen ZD, 2001, J PHYS CHEM A, V105, P9710, DOI 10.1021/jp010864m@@@[胡海泉 Hu Haiquan], 2002, [化学学报, Acta Chemical Sinica], V60, P1794@@@Ise T, 2003, INORG CHEM, V42, P6106, DOI 10.1021/ic034392x@@@[刘志亮 Liu Zhiliang], 2002, [高等学校化学学报, Chemical Journal of Chinese@@@Universities], V23, P843@@@Luneau D, 1998, INORG CHEM, V37, P5078, DOI 10.1021/ic9803412@@@@@@NOODLEMAN L, 1981, J CHEM PHYS, V74, P5737, DOI 10.1063/1.440939@@@NOODLEMAN L, 1992, ADV INORG CHEM, V38, P423, DOI@@@10.1016/S0898-8838(08)60070-7@@@Oshio H, 2001, INORG CHEM, V40, P5518, DOI 10.1021/ic0102384@@@Perdew J P, 1986, Phys. Rev, V33, P8822@@@Romero F M, 2000, J.Am.Chem.Soc, V122, P1298@@@Ruiz E, 1998, J AM CHEM SOC, V120, P11122, DOI 10.1021/ja981661n@@@Shultz D A, 2003, J.Am.Chem.Soc, V125, P1607@@@SUGAWARA T, 1986, J AM CHEM SOC, V108, P368, DOI 10.1021/ja00263a003@@@Vaz M G F, 1999, O.Chem.Eur.J, V5, P1486@@@Velde G T, 1992, J.Comput.Phys, V99, P84@@@Vosko S H, 1980, Can.Phys, V58, P1200@@@[王天维 Wang Tianwei], 2002, [无机化学学报, Journal of Inorganic Chemistry], V18,@@@P1071@@@孙柏旺, 1995, 高等学校化学学报, V16, P1672@@@项生昌, 2001, 化学学报, V59, P173@@@刘爱俭, 1994, 化学通报, P27@@@孙柏旺, 1997, 科学通报, V42, P2259 [publication_29] => ACTA CHIM SINICA [end_page] => 2307 [abstract_en] => DFT-BS calculations were performed on the imino nitroxide diradical and copper(II)-diradical compound to obtain the J values. The results show that the coupled interaction between imino nitroxide diradical and copper(II) is ferromagnetical. The orbital analysis shows that the fairly strong ferromagnetic interaction in copper(II)-diradical compound is operative due to the orthogonality of the Cu(II) d(x2-y2) orbital with imino nitroxide pi* orbital. The spin density population shows that the electron transfer takes place from the Cu(II) ion to imino nitroxide. which is important in the mechanism of exchange interaction in Cu(II)-radical system. [author_in] => [Sun, YM; Liu, CB; Wang, RX]Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China. [publication_type] => J [begin_page] => 2303 [article_dt] => Article [author_en] => Sun, YM; Liu, CB; Wang, RX [volume] => 62 [get_data] => 2018-08-29 [publisher] => SCIENCE CHINA PRESS [keyword_en] => imino nitroxide biradical; copper(II)-imino nitroxide radical complex; ferromagnetically coupled interaction; density functional theory [format_publication_cn] => 6918be3b26b1fa6ec0424f6071208a75331227575 [keyword_plu] => NITRONYL NITROXIDE; FERRIMAGNETIC CHAINS; METAL-COMPLEXES; APPROXIMATION; MANGANESE(II); BEHAVIOR; MAGNETS; SYSTEMS; DIMERS; ENERGY [publication_iso] => Acta Chim. Sin. [format_title_en] => 8de10f79c364fd3d790b7661fad9476e-1245737785 [publisher_city] => BEIJING [pub_date] => DEC 14 [hx_id] => 2377,2371 [reference_No] => 24 [email] => cbliu@sdu.edu.cn [cite_awos] => 0 [wos_No] => WOS:000225800600004 [wos_sub] => Chemistry, Multidisciplinary [research_area] => Chemistry [check_180] => 0 [publisher_ad] => 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA [title_en] => Theoretical study on ferromagnetically coupled interaction of copper(II)-imino nitroidde radical compound [format_publication_en] => 169b60c7845c9e5f36906950b18f11111348184734 [jl_language] => chinese [jl_publication_cn] => 化学学报 [jl_article_dt] => 期刊论文 [jl_publication_en] => actachimicasinica [jl_country] => 中国,中国 [jl_keyword_en] => copperiiiminonitroxideradicalcomplex,ferromagneticallycoupledinteraction,iminonitroxidebiradical,densityfunctionaltheory [jl_keyword_cn] => ,密度泛函理论,氮氧自由基,铜Ⅱ,配合物,作用,自旋密度,电子转移,离子,自旋耦合,分析 [jl_clc] => o614121o626 [jl_publisher] => sciencechinapress [company_id] => [author_id] => [author_test] => Array ( ) [sys_author_id_arr] => [cscd_No] => CSCD:1685163 [jl_publication_cn_publication_en] => actachimicasinica,化学学报 [jl_keyword_cn_keyword_en] => 分析,离子,iminonitroxidebiradical,密度泛函理论,自旋耦合,自旋密度,配合物,ferromagneticallycoupledinteraction,铜Ⅱ,copperiiiminonitroxideradicalcomplex,电子转移,氮氧自由基,作用,densityfunctionaltheory [sys_author_id] => [format_cscd_No] => 152221f617dcb783bde532a1da8a589d393650728 [format_title_en_publication_en_pub_year] => f93a7d0b7bd36a11bf6557686252bbaa-656074583 [format_wos_No] => fd84b46b9e2ebb042658a283e33e535f-1952104827 [format_title_en_issn_pub_year] => 93b34f4bee48cd07ea428498b326e6ee1669037711 [id] => rgozvmUBFjIhTVEbQ5SO [tags] => 0 ) ) 1-->