CAJ | 학술논문

现有ZrF分子的理论值与实验值偏差较大，且有一些光谱参数暂时还没有实验结果．本文基于群论及原子分子反应静力学推导出了ZrF分子的基态电子状态（ X2Δ）和合理的离解极限．采用密度泛函理论（B3LYP， B3P86）和二阶微扰理论（MP2）方法，对Zr和F原子分别选择不同的基组进行结构优化和频率计算，根据计算结果及现有实验数据，分析得出在MP2方法下，对Zr使用LanL2DZ基组，对F使用AUG－cc－PVTZ基组计算得出的结构与实验值较为符合．然后根据优化后的方法及基组扫描了基态ZrF分子的单点能，得到的基态ZrF分子的势能曲线数值，通过Level 8．0软件拟合了势能曲线并得出了一些光谱常数．最后，由拟合得到的光谱常数（ De ，ωe ，ωeχe ，Te ，Be ）与实验值和其他理论值进行了比较．本文的计算结果（Re =0．1859nm， De =7．1046eV，ωe =701．25cm－1，ωeχe =2．6398cm－1， Te =－9．3473cm－1， Be =0．3104cm－1）更接近于实验值．
현유ZrF분자적이론치여실험치편차교대，차유일사광보삼수잠시환몰유실험결과．본문기우군론급원자분자반응정역학추도출료ZrF분자적기태전자상태（ X2Δ）화합리적리해겁한．채용밀도범함이론（B3LYP， B3P86）화이계미우이론（MP2）방법，대Zr화F원자분별선택불동적기조진행결구우화화빈솔계산，근거계산결과급현유실험수거，분석득출재MP2방법하，대Zr사용LanL2DZ기조，대F사용AUG－cc－PVTZ기조계산득출적결구여실험치교위부합．연후근거우화후적방법급기조소묘료기태ZrF분자적단점능，득도적기태ZrF분자적세능곡선수치，통과Level 8．0연건의합료세능곡선병득출료일사광보상수．최후，유의합득도적광보상수（ De ，ωe ，ωeχe ，Te ，Be ）여실험치화기타이론치진행료비교．본문적계산결과（Re =0．1859nm， De =7．1046eV，ωe =701．25cm－1，ωeχe =2．6398cm－1， Te =－9．3473cm－1， Be =0．3104cm－1）경접근우실험치．
The existing theoretical and experimental values of ZrF molecule deviate significantly , and some spec-tral parameters have no experimental values temporarily .In this paper , based on the group theory and the atomic and molecular reaction statics , the reasonable dissociation limits and the ground state ( X2Δ) for ZrF molecule have been derived .Zr and F atoms respectively select different basis sets to make structural optimization and fre-quency calculation with density functional theory ( B3LYP, B3P86 ) and second -order perturbation theory (MP2) methods.According to the computed results and the existing experimental values , we find that by using MP2 methods , the structures derived from the MP 2 calculation are fairly consisted with the experimental values through the LanL2DZ basis sets for Zr atom and the AUG -cc-PVTZ basis sets for F atom .Then the potential energy curve of the ground states of ZrF molecule is scanned by the Mp 2/LanL2DZ/AUG-cc-PVTZ level of theory, and level 8.0 software is used to fit the potential energy curve .At last, the spectroscopy constants (De,ωe , ωeχe , Te , Be ) related to the potential energy curve are calculated and compared with the existing theoretical and experimental values .The calculated results of this paper ( Re =0.1859nm, De =7.1046eV, ωe =701.25cm-1 ,ωeχe =2.6398cm -1 , Te =-9.3473cm-1 , Be =0.3104cm -1 ) are closer to the experimental val-ues .