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[求助]
线性三核铜的一维链，磁性怎么拟合
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| 线性三核铜的一维链，磁性拟合时用一维链的还是三核铜的呢？谢谢了啊！ |
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★
chemlh: 金币+1, 欢迎积极交流 就是看不懂啊 2012-10-18 21:45:20
chemlh: 金币+1, 欢迎积极交流 就是看不懂啊 2012-10-18 21:45:20
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[Fitting Parameters] Names = S1,S2,S3,a,g,J1,zJ,Theta,TIP Initial Values = 2.5(V),2.5(V),2.5(V),0(V),2(V),0(V),0(V),0(V),0(V) Meanings = ?,?,?,?,?,?,?,?,? Lower Bounds = --(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off) Upper Bounds = --(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off),--(I, Off) Naming Method = User-Defined Number Of Significant Digits = 0,0,0,0,0,0,0,0,0 Unit = ,,,,,,,, Format = --,--,--,--,--,--,--,--,-- CustomDisplay = --,--,--,--,--,--,--,--,-- [Independent Variables] T = [Dependent Variables] ChimT = [Formula] double k=0.69503887; double NB2=0.260727165; double x=1/(k*T); double S13; double St; double EST; double SS; double SSS; double up; double down; up=0; down=0; for (S13=abs(S1-S3);S13<=(S1+S3);S13=S13+1) { for (St=abs(S13-S2);St<=(S13+S2);St=St+1) { EST=J1*St*(St+1)+(a-1)*J1*S13*(S13+1); SS=2*St+1; SSS=St*(St+1)*(2*St+1); up=up+SSS*exp(EST*x); down=down+SS*exp(EST*x); } } double chi=NB2*g^2*up/(3*k*(T-Theta)*down); double chid=1/chi-2.0*zJ/(NB2*g^2); ChimT=T*(1/chid+TIP); [Constraints] [Initializations] [After Fitting] [Constants] [Controls] General Linear Constraints = 0 Initialization Scripts = off Scripts After Fitting = off Number Of Duplicates = N/A Duplicate Offset = N/A Duplicate Unit = N/A Generate Curves After Fitting = Yes Curve Point Spacing = Uniform on X-Axis Scale Generate Peaks After Fitting = Yes Generate Peaks During Fitting = Yes Generate Peaks with Baseline = Yes Paste Parameters to Plot After Fitting = Yes Paste Parameters to Notes Window After Fitting = Yes Generate Residuals After Fitting = No Keep Parameters = No Compile On Param Change Script = off Enable Parameters Initialization = 1 Treat All Numbers As Double = on [Compile Function] Compile = 1 Compile Parameters Initialization = 1 OnParamChangeScriptsEnabled = 0. [Parameters Initialization] //Code to be executed to initialize parameters [Origin C Function Header] [Origin C Parameter Initialization Header] [Derived Parameter Settings] Unit = Names = Meanings = [QuickCheck] T=300 S1=2.5 S2=2.5 S3=2.5 a=0 g=2 J1=0 zJ=0 Theta=0 TIP=0 这个公式哪里有问题，运行时说初值没定义好或者公式错误，请大虾们帮帮忙啊！ |
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