ZnS的基态分子势能函数.pdf

V01．26 第26卷第4期 贵州大学学报(自然科学版) No．4 ofGuizhou 2009年8月 Journal University(NaturalSciences) Aug．2009 文章编号1000—5269(2009)04—0016—04 PotentialFunctionfortheGroundStateofZnS Energy ZHU Guo—huai+，HE Jian-yong，LONGZheng—wen of (DepartmentPhysics，Guizhou 550025，China) University，Guiyang AbstractInthe reasonable isobtained．In presentwork，the dissociationlimitofZnS addition，in to the functionwith order tosix molecule ener- helpanalysispotential potential respectparameters，the functionforthe stateofZnSiscalculated theB3PW91theoreticalmethodincon— gY ground byusing nectionwiththeSVPbasis B3LYP attheCEP-4Gbasissetandthe with6— set，the approach QCISD 31 tothe results tothe fit— calculatedand 1++G(d，p)basisset．According applyingleast—squares describe force and that functionofZnSarederived．Theconstants parameters potentialenergy ting，the of that dataare the Zn$．Theseresultsare throughanalytic spectrum computed potentialenergyprofile calculatedthethreethe