CW-ESR Spectral Fitting and Simulation. Zhichun Liang ACERT, Ithaca November 16, 2007

Transcription

1 W-ES Spetra Fitting and Simatin Zhihn Liang AET thaa Nvember

2 Thery NLSL.OD fitting fr OD EPBS and LBS prning fr SLS NLSL.SLS fitting fr SLS NLSL_SLS_EXH fitting fr SLS with dynami exhange

3 1. THEOY SLS de B 0 Prtein mtin gba Spin-prbe mtin interna NO

4 Spin Hamitnian H μ g A 0. m m A m μ L D mm LG F m* μ G μ g A 0. m m m A m μ L D mm L D m m G F m* μ G B 0 Γ g xx g yy g zz A xx A yy A zz

5 rdinate systems defined fr the SLS and OD mdes Labratry LF L t L Gba diffsin F L t agneti tensr GF F nterna diretr F G t nterna diffsin

6 where Diffsin peratr z L Γ L Γ [ ] [ ] z z F [ ] [ ] z F 0 0 L L L L F F Γ Γ Γ

7 nterna rienting ptentia [ ] / B D D D T k U 0 Γ Γ >> Γ << v i ih v ] [ 1 1 ω π ω Sw mtina ES ine shape 0 ω β ω G SLS SLS ine shape fntin

8 Spin Hamitnian OD de *. 0 m G G m m m m L A g m m mm m L m m F D D D A H μ μ μ Diffsin peratr F Γ Γ OD ine shape fntin sin 0 0 ω β ω β β β β ω G L G L L OD d >> >> >> >> S S OD K L q p q p σ Basis vetrs

9 3. EPBS prning fr SLS mde Basis fntins σ >> SLS p S q S >> p q >> L K >> L K >> TS L L max aximm Trnated Set L max L

10 Fw hart LBS.PA.FT EPBS.ND.LF

11 ######################### fie : s9.par ######################### g-tensr [gxxgyygzz] : twie the near spin [in] : A-tensr [axxayyazz] gass : stati fied [B0] gass : diffsin tensr [drdp] 1/se E E08 SLS diffsin [d0rd0p] 1/se E E07 a0 a a40 a b10 b ange between B0 and a diretr [psi] degrees : 0.00 age tit [bag] degrees 0.00 diffsin tit [bed] degrees 0.00 trnatin vaes [emxmxmmxkmxjmxnmximxipnmx] : LK trnatin re fag [kmtr] : 0 nmber f Lanzs/G steps [nstep] : 1000 aatin type 0L1GFS [itype] : errr terane fr resida [gt] : E-03 rigin shift [shiftrshifti] : fied sweep [fiedifiedf] gass : nmber f fied psitins : 100 prning terane : 0.500E-0 ######################################################################

12 ########################### fie : s9.rf ########################## Dimensin f the matrix : 1303 Tta nmber f nn-zer entries : PU time sends : 0.00 Nmber f nn-zer eements in starting vetr : 711 PU time fr starting vetr sends : 0.00 nprned dimensin 1303 prned dimensin errr LE LO K N p TS prned min max min max min max min max min max min max min max min max dim dim 0.500E ######################################################################

13 ######################### fie : s95.par ######################### g-tensr [gxxgyygzz] : twie the near spin [in] : A-tensr [axxayyazz] gass : stati fied [B0] gass : diffsin tensr [drdp] 1/se E E08 SLS diffsin [d0rd0p] 1/se E E07 a0 a a40 a b10 b ange between B0 and a diretr [psi] degrees : 0.00 age tit [bag] degrees 0.00 diffsin tit [bed] degrees 0.00 trnatin vaes [emxmxmmxkmxjmxnmximxipnmx] : LK trnatin re fag [kmtr] : 0 nmber f Lanzs/G steps [nstep] : 1000 aatin type 0L1GFS [itype] : errr terane fr resida [gt] : E-03 rigin shift [shiftrshifti] : fied sweep [fiedifiedf] gass : nmber f fied psitins : 100 prning terane : 0.500E-0 ######################################################################

14 ######################### fie : s170.par ######################### g-tensr [gxxgyygzz] : twie the near spin [in] : A-tensr [axxayyazz] gass : stati fied [B0] gass : diffsin tensr [drdp] 1/se E E08 SLS diffsin [d0rd0p] 1/se E E07 a0 a a40 a b10 b ange between B0 and a diretr [psi] degrees : 0.00 age tit [bag] degrees 0.00 diffsin tit [bed] degrees 0.00 trnatin vaes [emxmxmmxkmxjmxnmximxipnmx] : LK trnatin re fag [kmtr] : 0 nmber f Lanzs/G steps [nstep] : 1000 aatin type 0L1GFS [itype] : errr terane fr resida [gt] : E-03 rigin shift [shiftrshifti] : fied sweep [fiedifiedf] gass : nmber f fied psitins : 100 prning terane : 0.500E-0 ######################################################################

15 4. tifreqeny ES anaysis 170GHz ODexer1 SLSexer3 9GHz ODexer SLSexer4 Time sae s -1

16 Fw hart Separate 170 GHz OD interna gba SLS 9 GHz Simtanes 170 GHz 9 GHz SLS interna gba

17 5. NLSL.SLS.EXH SLS with dynami exhange Theretia ES spetra demnstrating the effets f dynami exhange between tw nfrmers sites at different mirwave freqenies. Very sw vera tmbing: 0; La mtin and rdering: Site1: 109 s -1 S ; Site: 107 s -1 S

18 Steps t g nt ne f the s ster ndes Exeed SSH gin t: skeeve.mr.rne.ed ser name: passwrd: qsb kg -> passwrd setenv DSPLAY {yr p name}:0