CAJ | 학술논문

利用相对论小核赝势研究了重金属钋化物分子MPo(X2∏),(M=Cu,Ag,Au).用群论方法结合原子分子反应静力学原理导出了分子的基电子状态和相应的离解极限,并在各种电子相关理论水平上计算了它们的平衡几何和振动频率.在此基础上用Murrell-Sorbie函数形式拟和势能曲线,得到了总的解析势能函数,并计算出了光谱数据和力常数.
이용상대론소핵안세연구료중금속박화물분자MPo(X2∏),(M=Cu,Ag,Au).용군론방법결합원자분자반응정역학원리도출료분자적기전자상태화상응적리해겁한,병재각충전자상관이론수평상계산료타문적평형궤하화진동빈솔.재차기출상용Murrell-Sorbie함수형식의화세능곡선,득도료총적해석세능함수,병계산출료광보수거화력상수.
The coinage metal polonide molecules MPo(X2∏), (M=Cu, Ag, Au) have been studied using standard small-core relativistic pseudopotentials. The ground electronic states and corresponding reasonable dissociation limits are deduced with the group theory and the principle of atomic and molecule reaction statics. The equilibrium geometries and vibrational frequencies are calculated at the several theoretical levels of electron correlation methods. The total space analytical potential functions for species are constructed by fitting the energy curves as Murrell-Sorbie function, and spectroscopic data and force constants are derived from it. This investigation constitutes the first theoretical study of MPo,(M=Cu,Ag,Au) systems.