CAJ | 학술논문

运用多种方法和基组对AsP基态X1Σ＋的平衡结构进行优化计算，其中B3LYP/6-311＋＋G （3df，3pd）的计算结果与实验值一致，得出此方法为最优方法．然后选用此方法对其进行谐振频率计算，得到谐振频率ωe ＝629．8203 cm-1，并用最小二乘法把扫描的单点能拟合为Murrell-Sorbie函数，由势能函数参数计算与AsP基态X1Σ1相对应的光谱常数，结果与实验数据较为一致．
운용다충방법화기조대AsP기태X1Σ＋적평형결구진행우화계산，기중B3LYP/6-311＋＋G （3df，3pd）적계산결과여실험치일치，득출차방법위최우방법．연후선용차방법대기진행해진빈솔계산，득도해진빈솔ωe ＝629．8203 cm-1，병용최소이승법파소묘적단점능의합위Murrell-Sorbie함수，유세능함수삼수계산여AsP기태X1Σ1상대응적광보상수，결과여실험수거교위일치．
The equilibrium structure of the ground state X 1Σ+of AsP have been calculated using many methods and basis sets.The conclusion is gained that the method B3LYP/6-311++G(3df,3pd) is the most suitable for the energy calculation of AsP by comparing the experimental data .The harmonic frequency and whole potential curve for the ground state of AsP is further scanned using this method , then have a least square fitted to Murrell-Sorbie function , and last the spectroscopy constants are calculated , which are in better agreement with the experimental data .It is be-lieved that Murrell-Sorbie function form and B3LYP/6-311++G(3df,3pd) method are suitable for the ground state of AsP.