分析0802的范例轨道

1、八 EPR的范例8.1 s轨道8.2 p轨道8.3 d轨道8.4 f轨道8 g 张量（ g = 0.07144773 * /B ， 其中， 和B的分别是MHz和mT ）整个吸收谱的范围由gx,y,z中的极大值（低场）和极小值（高场）确定的。8.3d轨道 g因子8.3d轨道 g因子d2 = n , n z2ml: 0 662xzyzml:+/-12222x2-y2g (gx,y):xyml:+/-2ml = 0.8ml = 1; g/ (gz):8.3d轨道 d中心dx2-y2dz2EgxC60oct= 10 DqET2gdxy d xz dyzE0高、低自旋依结构而定(a) 自由离子(b)球形

2、对称的静电场(c)正八面体配位场dxy dxz dyzT2tet= 4 oct/9 = 4.45 DqEEdx2-y2dz2E0一般是高自旋, 低自旋依结构而定。(b)球形对称的静电场(c)正四面体配位场(a) 自由离子8.3d轨道 d中心dz2dx2-y2dz2dx2-y2dx2-y2dx2-y2, dz2dx2-y2, dz2dz2dxydz2dxz, dyzoct or 10Dqoct or 10Dqdxz, dyzdxydx2-y2dxz, dyzdxz, dyzd, d , d ddd, d , d xyxzyzxyxyxyxzyz？8.3d轨道 d中心dxz, dyzdxz, dy

3、zdxy, dxz, dyzdxydxydxydx2-y2dxz, dyzdz2tet = 4/9tet = 4/9octoctdz2dx2-y2dd, d xyxzyzdx2-y2dx2-y2dx2-y2, dz2dz2dz2沿着Z轴严重变短，接近四方平面沿着Z轴略微延长沿着Z轴严重拉长沿着Z轴向略微变短8.3d轨道 d中心8.3d轨道 d中心57 镧 LalnLanthanum 138.9055(2)138,5d16s258 铈 CeshCerium Pr 140.115(4)136,138,(140),144f15d16s259 镨 Prpaseodymium 140.90765(3)1

4、414f36s260 钕 NdnNeodymium 144.24(3)(142),143,144,146148,1504f46s261 钷PmpPromethium*人造元素1474f56s262 钐SmshnSamarium 150.36(3)144,147,148,149150,(152),1544f66s263 铕 EuyuEuropium 151.965(9)151,(153)4f76s264 钆 GdgGadolinium 157.25(3)152,154,155,156,157(158),1604f75d16s265 铽 TbtTerbium 158.92534(3)1594f96

5、s266 镝 DydDysprosium 162.50(3)156,158,160,161,162163,(164)4f106s267 钬 HohuHolmium 164.93032(3)1654f116s268 铒 ErrErbium 167.26(3)162,164,(166),167,1681704f126s269 铥TmdiThulium 168.93421(3)1694f136s270 镱 YbyYtterbium 173.04(3)168,170,171,172,173(174),1764f146s271 镥 LulLutetium 174.967(1)(175),1764f145

6、d16s289 锕 AcActinium*人造元素227,6d17s290 钍 ThtThorium 232.0381(1)2326d27s291 镤 PapProtactinium 231.03588(2)2315f26d17s292 铀 UyuUranium 238.0289(1)234,235,(238)5f36d17s293 镎 NpnNeptunium2375f46d17s294镅 m*96 锔Cm*jCurium2475f76d17s297 锫Bk*piBerkelium2475f97s298 锎 Cf*kiCalifornium2515f107s299 锿Es*iEinstein

7、ium2525f117s2100镄Fm*fiFermium252 5f127s2101钔Md*mnMendelevium2585f137s2102锘No*nuNobelium2595f147s2103铹 Lr*loLawrencium2605f146d17s2bPlutonium239,244,5f67s2miAmericium2435f77s21A01 氢 HqngHydrogen 1 00794(7)(1),2,31s12 氦 HehHelium 4.002602(2)3,(4)1s22A3A4A5A6A7A3 锂 LilLithium 6 941(2)6,(7)2s14 铍 BepBer

8、yllium 9 012182(3)92s25 硼 BpngBoron 10.811(5)10,(11)2s22p16 碳 CtnCarbon 12.011(1)(12),132s22p27 氮 NdnNitrogen 14.00674(7)(14),152s22p38 氧 OyngOxygen 15.9994(3)(16),17,182s22p49 氟 FfFluorine 18.9984032(9192s22p510 氖 NeniNeon)20.1797(6)(20),21,222s22p611 钠 NanSodium 22.989768(6)233s112 镁 MgmiMagnesium

9、 24.3050(6)(24),25,263s213 铝 AllAluminium 26.981539(5)273s23p114 硅 SigiSilicon 28.0855(3)(28),29,303s23p215 磷 PlnPhosphorus 30.973762(3)313s23p316 硫 SliSulfur 32.066(6)323s23p417 氯 CllChlorine 35.4527(9)(35),373s23p518 氩 AryArgon 39.948(1)36,38,(40)3s23p63B4B5B6B7B8B1B2B19 钾 KjiPotassium 39.0983(1)(

10、39),40,414s120 钙 CagiCalcium 40.078(4)(40),42,43,44,46,484s221 钪 SckngScandium 44.955910(9)453d14s222 钛 Titititanium 47.867(1)46,47,(48),49,503d24s223 钒 VfnVanadium 50.9415(1)50,(51)3d34s224 铬 CrgChromium 51.9961(6)50,(52),53,543d44s225 锰 MnmngManganese 54.93805(1)553d54s226 铁 FetiIron 55.845(2)54,(

11、56),57,583d64s227 钴 CogCobalt 58.93320(1)593d74s228 镍 Niniel 58.6934(2)(58),60,61,62,643d84s229 铜 CutngCopper 63.546(3)(63),653d104s130 锌 ZnxnZinc 65.39(2)(64),66,67,68,703d104s231 镓 GajGallium 69.723(1)(69),714s24p132 锗 GezhGermanium 72.61(2)(69),714s24p233 砷 AsshnArsenic 74.92159(2)754s24p334 硒 Se

12、xSelenium 78.96(3)74,76,77,78,(80),824s24p435 溴 BrxiBromine 79.904(1)(79),814s24p536 氪 KrkKrypton 83.80(1)78,80,82,83,(84),864s24p637 铷 RbrRubidium 85.4678(3)(85),875s138 锶 SrsStrontium 87.62(1)84,86,87,(88)5s239 钇 YyYttrium 88.90585(2)894d15s240 锆 ZrgoZirconium 91.224(2)(90),91,92,94,964d25s241 铌 N

13、bnNiobium 92.90638(2)(93),944d35s242 钼 MomMolybdenium 95.94(1)92 94,95,96,97,(98)1004d45s243 锝 TcdTechnetium97,994d55s244 钌 RulioRuthenium 101 07(2)96,98,99,100,101,(102)1044d75s145 铑 RhloRhodium 102 90550(3)1034d85s146 钯 PdbPalladium 106.42(1)102,104,105,(106),1081104d1047 银 A49 铟 InynIndium 114.81

14、8(3)113,(115)5s25p150 锡 Snxtin 118.710(7)112,114,115,116 117118,119,120,(122),1245s25p251 锑 SbtAntimony 121.760(1)(121),1235s25p352 碲 TedTellurium 127.60(3)120,122,123 124,125126,128,(130)5s25p453 碘 IdinIodine 126.90447(3)127,1295s25p554 氙 XexinXenon 131.29(2)124,126 128,129 130131,(132),134,1365s25

15、p6ynSilver 107.8682(2)(107),1094d105s1Cadmium 112.411(8)106,108 110 111,112113,(114),1164d105s255 铯 CssCesium 132 90543(5)1336s156 钡 BabiBarium 137 327(7)130,132 134,135,136137,(138)6s272 铪 HfhHafnium 178.49(2)174 176,177,178,179(180)5d26s273 钽 TatnTantalum 180 9479(1)180,(181)5d36s274 钨 WwTungsten

16、183 84(1)180,182,183,(184),1865d46s275 铼 ReliRhenium 186 207(1)185,1875d56s276 锇 OsOsmium 190 23(3)184,186 187,188,189190,(192)5d66s277 铱 IryIridium 192 217(3)191,(193)5d76s278 铂 PtbPlatinum 195.08(3)190,192,194,(195)196,1985d96s179 金 AujnGold 196.96654(3)1975d106s180Hggng Mercury200.59(2)196 198 19

17、9,200,201(202),2045d106s281 铊 TltThallium 204.3833(2)203,(205)6s26p182 铅 Pbqinlead 207.2(1)204,206,207,(208)6s26p283 铋 BibBismuth 208.98037(3)2096s26p384 钋 PopPolonium209,2106s26p485 砹 AtiAstatine210,6s26p586 氡 RndngRadon2226s26p687 钫 FrfngFrancium2237s188 镭 RaliRadium2267s2104Rf*l Rutherfordium 178

18、.49(2)2616d27s2105Db*6d37s2106Sg*107Bh*108Hs*109Mt*110 Uun*111 Uuu*112 Uub*8.3 d轨道 d中心33BB44BB55BB66BB77BB88BB11BB22BB2211钪SScc2222钛 TTi2233钒 VV2244铬 CCr2255锰 MMnn2266铁 FFee2277钴 CCoo2288镍 NNii2299铜 CCuu3300锌 ZZnn钪kknngg钛tti i钒ffnn铬gg锰mmnngg 铁titi钴gg镍nnii铜ttnngg锌xxnnSSccaannddiuiummtittiatanniuiummV

19、VaannaaddiuiummCChhrorommiuiummMMaannggaanneesseeIroronnCCoobbaaltltel lCCooppppeerrZZinincc4444.9.95555991100(9(9)4477.886677(1(1) 5500.9.9441155(1(1) 5511.9.9996611(6(6) 55449933880055(1(1) 5555.8.84455(2(2)55889933332200(1(1) 5588.6.69342(2)6633.5.54466(3(3)66553.399(2(2)556, 7,( 8), 9,5050,(51)5

20、0,(52),53,5555 ,(56),57,5859(58),60,61,62,6(63),65(6 ),66,67,68,706, 7,( 8), 9,5050, (51)50,(52) 53,5555 ,(56),57,5859(58),60,61,62,6(63),65(6 ),66,67,68,7033dd1144ss2233dd2244ss2233dd344ss2233dd444ss2233dd5544ss2233dd6644ss2233dd7744ss2233dd8844ss2233dd101044ss1133dd101044ss223399钇YY4400锆 ZZr4411铌

21、NNbb4422钼 MMoo4433锝 TTcc4444钌 RRuu4455铑 RRhh4466钯 PPdd4477AA钇yy 锆ggoo铌nn钼mm锝dd钌lilioo铑lloo钯bb银yynngYYtttrtiruiummZZiricrcoonniuiummNNioiobbiuiumm MMoolylybbddeenniuiumm TTeecchhnneetituiummRRuuththeenniuiummRRhhooddiuiummPPaalllaladdiuiummSSilivlveerrCCaaddmmiuiumm8888.9.900558855(2(2) 9911.222244(2

22、(2) 9922.9.900663388(2(2) 9955.9.944(1(1)110011.0077(2(2)110022.9.900555500(3(3) 110066.4.422(1(1) 1100778.8668822(2(2) 111122.4.4111(8(8)92,9 ,95,96,97 (98)96,98,99,100,101,(102) 103102,10 ,105,(106),108 (107),109106,108,110,111,11289(90),91,92,9 ,96(93),9 97,9910902,9 ,95,96,97,(98)1096,98,99,100,

23、101,(102 1031102,10 ,105,(106),108 (107),1091130,6(,11108),1106,111,11289(90),91,92 9 ,96(93),9 97,9941d00445s2241d0 775s1141d10101041d131,0 51s)211644dd1155ss2244dd2255ss2244dd3355ss2244dd5555ss2244dd8855ss1144dd101055ss114d 5s4d 5s4d4d105s2722铪 HHf 733钽 TTaa744钨 WW755铼 RRee766锇 OOss777铱 IIrr7788铂

24、PPtt799金 AAuu8800汞 HHgg铪hh钽ttnn钨ww铼lli i锇铱yy铂bb金jjnggnnggHHaafnfniuiummTTaanntatalulummTTuunnggsstetennRRhheenniuiummOOssmmiuiummIrIirdidiuiummPPlalatitninuummGGooldldMMercuuryry117788.4499(2(2) 118800.9.9447799(1(1) 1188338844(1(1) 118866.2.20077(1(1) 119900.2233(3(3)119922.2.21177(3(3) 119955.0088

25、(3(3) 1199669.966665544(3(3) 220000.5599(2(2)17 ,176,177,178,179180,182,183,(18 ),186 185,18718 ,186,187,188,189190,192,19 ,(195)196,198,199,200,201(11870),176,177,178,179 180,(181)180,182,183,(18 ),186 185,18719108,(,119826),187,188,189 191,(193)19169,019,8192,19 ,(195) 197(210926),12908,199,200,20

26、1180,(181)191,(193)1975(1d82)6s25d36s25d46s25d56s251d906(61s922)5d76s251d969169s815d106s15(2d0120 620s25d26s25d36s25d 6s25d56s25d66s25d76s25d96s15d106s15d106s28.3d轨道DhE=08.3 d轨道 d中心3B4B5B6B7B8B1B2B21 钪 Sc22 钛Ti23 钒V24 铬 Cr25 锰 Mn26 铁 Fe27 钴 Co28 镍Ni29 铜 Cu30 锌ZnkknnggSSccaannddttiititaniffnnggmmnngg

27、MangattiiIroggCobnniittnnggxxnnZiniiuummtitaniuummVanaddiiuummChrommiiuummManganneesseeIronnCobaalltteellCopppeerrZinccVanaChroCop4444.995555991100(99) 4477.886677(11)5500.99441155(11)5511.99996611(66)5544.9933880055(11) 5555.884455(22)5588.9933332200(11)5588.66934(22)6633.554466(33)6655.3399(22)445

28、54466,4,477,(,(4488),4,499,5,5005500,(,(5511)5500,(,(5522),5,533,5,54455555544,(,(5566),5,577,5,5885599(5588),6,600,6,611,6,622,6,644(6633),6,655(6644),6,666,6,677,6,688,7,70033dd1144ss2233dd2244ss2233dd3344ss2233dd4444ss2233dd5544ss2233dd6644ss2233dd7744ss2233dd8844ss2233dd110044ss1133dd110044ss223

29、9 钇Y40 锆Zr41 铌 Nb42 钼 Mo43 锝 Tc44 钌 Ru45 铑 Rh46 钯 Pd47A银yynnyyYYttttrriiuggoonnimmeddelliioonllooibbummZirconZirconiiuummNiobNiobiuummMolybdMolybdenniiuummTechnTechnettiiuummRutheRutheniiuummRhodRhodiuummPalladPa adiiuummSSiillvveerrCadmiumCadmium8888.9900558855(22) 9911.222244(22)9922.9900663388(22

30、) 9955.9944(11)110011.0077(22)110022.9900555500(33) 110066.4422(11)110077.88668822(22)111122.441111(88)9922,9,944,9,955,9,966,9,977,(,(9988)96,98,99,100,101,(102)102,104,105,(106),108106,108,110,111,11296,98,99,100,101,(102)104102,104,105,(106),108110106,108,110,111,112113,18899(9900),9,911,9,922,9,

31、944,9,966(9933),9,94497,99103(107),10997,99103(107),109110000113(111144),1116610411044dd1155ss2244dd2255ss2244dd3355ss2244dd4455ss2244dd5555ss2244dd7755ss1144dd8855ss1144dd110044dd110055ss1144dd110055ss2272 铪Hf73 钽 Ta74 钨W75 铼 Re76 锇 Os77 铱Ir78 铂Pt79 金 Au80HghhHHaaffnniittnnTantawwlliiRheniOsmiyybbP

32、latinjjnnGolggnnggMercuummTantalluummTungsstteennRheniuummOsmiuummIridiuummPlatinuummGolddMercuurryyTungIridi117788.4499(22)118800.99447799(11) 118833.8844(11)118866.220077(11)119900.2233(33)119922.221177(33)119955.0088(33)119966.9966665544(33) 220000.5599(22)117744,1,17766,1,17777,1,17788,1,1779911

33、8800,1,18822,1,18833,(,(118844),11,18866,1,18877,1,18888,11,19922,1,19944,(,(119955)119966,1,19988,1,19999,2,20000,2,20011180,(181)185,187191,(193)197180,(181)55dd3366ss22185,18755dd5566ss22191,(193)55dd7766ss2219755dd110066ss11(118800)119900,(,(119922)119966,119988(220022)

34、,22004455dd2266ss2255dd4466ss2255dd6666ss2255dd9966ss1155dd110066ss228.3 d轨道 d中心3B4B5B6B7B8B1B2B21 钪 Sc22 钛Ti23 钒V24 铬 Cr25 锰 Mn26 铁 Fe27 钴 Co28 镍Ni29 铜 Cu30 锌ZnkknnggSSccaannddttiititaniffnnggmmnnggMangattiiIroggCobnniittnnggxxnnZiniiuummtitaniuummVanaddiiuummChrommiiuummManganneesseeIronnCobaalltt

35、eellCopppeerrZinccVanaChroCop4444.995555991100(99) 4477.886677(11)5500.99441155(11)5511.99996611(66)5544.9933880055(11) 5555.884455(22)5588.9933332200(11)5588.66934(22)6633.554466(33)6655.3399(22)44554466,4,477,(,(4488),4,499,5,5005500,(,(5511)5500,(,(5522),5,533,5,54455555544,(,(5566),5,577,5,58855

36、99(5588),6,600,6,611,6,622,6,644(6633),6,655(6644),6,666,6,677,6,688,7,70033dd1144ss2233dd2244ss2233dd3344ss2233dd4444ss2233dd5544ss2233dd6644ss2233dd7744ss2233dd8844ss2233dd110044ss1133dd110044ss2239 钇Y40 锆Zr41 铌 Nb42 钼 Mo43 锝 Tc44 钌 Ru45 铑 Rh46 钯 Pd47A银yynnyyYYttttrriiuggoonnimmeddelliioonllooibbu

37、mmZirconZirconiiuummNiobNiobiuummMolybdMolybdenniiuummTechnTechnettiiuummRutheRutheniiuummRhodRhodiuummPalladPa adiiuummSSiillvveerrCadmiumCadmium8888.9900558855(22) 9911.222244(22)9922.9900663388(22) 9955.9944(11)110011.0077(22)110022.9900555500(33) 110066.4422(11)110077.88668822(22)111122.441111(8

38、8)9922,9,944,9,955,9,966,9,977,(,(9988)96,98,99,100,101,(102)102,104,105,(106),108106,108,110,111,11296,98,99,100,101,(102)104102,104,105,(106),108110106,108,110,111,112113,18899(9900),9,911,9,922,9,944,9,966(9933),9,94497,99103(107),10997,99103(107),109110000113(111144),1116610411044dd1155ss2244dd2

39、255ss2244dd3355ss2244dd4455ss2244dd5555ss2244dd7755ss1144dd8855ss1144dd110044dd110055ss1144dd110055ss2272 铪Hf73 钽 Ta74 钨W75 铼 Re76 锇 Os77 铱Ir78 铂Pt79 金 Au80HghhHHaaffnniittnnTantawwlliiRheniOsmiyybbPlatinjjnnGolggnnggMercuummTantalluummTungsstteennRheniuummOsmiuummIridiuummPlatinuummGolddMercuurryyT

40、ungIridi117788.4499(22)118800.99447799(11) 118833.8844(11)118866.220077(11)119900.2233(33)119922.221177(33)119955.0088(33)119966.9966665544(33) 220000.5599(22)117744,1,17766,1,17777,1,17788,11,18822,1,18833,(,(118844),11,18866,1,18877,1,18888,11,19922,1,19944,(

41、,(119955)119966,1,19988,1,19999,2,20000,2,20011180,(181)185,187191,(193)197180,(181)55dd3366ss22185,18755dd5566ss22191,(193)55dd7766ss2219755dd110066ss11(118800)119900,(,(119922)119966,119988(220022),22004455dd2266ss2255dd4466ss2255dd6666ss2255dd9966ss1155dd110066ss228.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+

42、4d1中心：Zr3+, Nb4+, Mo5+斜方对称：轴对称：d2 = n , n z2ml: 0 662xzyzml:+/-12222x2-y2g (gx,y):xyml:+/-2ml = 0.8ml = 1; g/ (gz):8.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+Ti3+gx=gy=1.988gz=1.9588.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+Cr5+Phys. Chem. Chem. Phys., 1999, 1, 199-206Phys. Che

43、m. Chem. Phys., 2005, 7, 3059-30698.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+弱状冷冻样品状冷冻样品VO(saken) 粉末溶于甲苯样品的物理状态分为1） 溶液，特点是各向同性2） 冷冻样品3） 粉末固体4） 单晶8.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+V4+8.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+X-band单磁体V15红：V，白：O，黑：As8.3d轨道 d1

44、中心V4+被错误归属信号8.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+dCr4+2 = n , n z2ml: 0 662xzyzml:+/-122Cr5+ 22x2-y2g (gx,y):xyml:+/-2ml = 0.8ml = 1; g/ (gz):Biochemical And Biophysical Research Communications, 163: 627434 (1989)8.3d轨道 d1中心3d1中心：Ti3+, V4+, Cr5+4d1中心：Zr3+, Nb4+, Mo5+8.3d轨道 d2中心3d2中心

45、：Ti2+, V3+, Cr4+, Mn5+4d2中心：Zr2+, Nb3+, Mo4+d2=n ,n mlmlmlmlggx,ymlgz;/8.3d轨道 d2中心gx, gy, gz0, 0, 8MSd102gx, gy, gz0, 0, 105/210, 0, 4X-band, Dh2 1/20, 0, 64, 4, 26, 6, 2d1MnV, 3d2J. Am. Chem. Soc., 2012, 134 (4), pp 19961999J. Am. Chem. Soc., 2012, 134 (4), pp 801480178.3d轨道 d2中心3d2中心：Ti2+, V3+, Cr

46、4+, Mn5+4d2中心：Zr2+, Nb3+, Mo4+MnV, 3d2Parallel-mode EPR spectrum of MnVH3buea(O) (black) and simulated spectrum (red)J. Am. Chem. Soc., 2012, 134 (4), pp 19961999J. Am. Chem. Soc., 2012, 134 (4), pp 801480178.3d轨道 d2中心3d2中心：Ti2+, V3+, Cr4+, Mn5+4d2中心：Zr2+, Nb3+, Mo4+VIV, 3d1 VIII, 3d2在纯的样品中，由于磁性原子、离子或者间存在类似“反铁磁性耦合”的相互