摘要:
采用内收缩多参考组态相互作用方法和相关一致基对AsN（X1Σ＋）自由基的势能曲线进行了研究.计算过程中对两原子分别采用不同基组,As原子为aug-cc-pV5Z基组,N原子为aug-cc-pV6Z基组.通过最小二乘法将势能曲线拟合成Murrell-Sorbie函数,并进一步计算得到AsN（X1Σ＋）自由基的光谱常数.光谱常数分别为De=4.97eV,Re=0.16259nm,ωe=1061.14cm-1,ωexe=5.4715cm-1,Be=0.53919cm-1和αe=0.003409cm-1.通过比较发现它们与实验值符合非常好.利用得到的解析势能函数,求解双原子分子核运动的径向Schrdinger方程,找到了J=0时该自由基存在的全部67个振动态.对于每一振动态,分别计算了振动能级、经典转折点、惯性转动常数和离心畸变常数.与实验结果比较后发现,计算结果达到了很高的计算精度.
Abstract:
The potential energy curve （PEC） of the AsN（X 1 Σ＋） radical is investigated by the highly accurate valence internally contracted multireference configuration interaction method in combination with the correlation-consistent basis sets,aug-cc-pV5Z for As and aug-cc-pV6Z for N atom.The PEC is fitted to the Murrell-Sorbie function,which is used to accurately derive the spectroscopic parameters.The parameters De,Re,ωe,ωexe,αe and Be are obtained to be 4.97 eV,0.16259 nm,1061.14,5.4715,0.53919,0.003409 cm-1 respectively;which accord well with the available measurements.With the obtained PEC of AsN（X 1 Σ＋）,a total of 67 vibrational states are predicted when J=0 for the first time by numerically solving the radical Schrdinger equation of nuclear motion.For each vibrational state,the vibrational level,the classical turning points,the inertial rotation and the centrifugal distortion constants are completely reported for the first time.
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