SH（D）和OH（D）自由基基态的结构与势能函数

采用QCISD（T）/ 6-311++G（3df,2pd） 和QCISD/6-311++G（3df,2pd）方法计算优化了SH（D）和OH（D）自由基分子基态X²Π的分子结构和离解能.并采用最小二乘法拟合Murrell-Sorbie 函数得到了相应的势能函数，由此计算的振转常数与实验光谱数据符合得相当好. 关键词： SH和OH自由基分子 X²Π）')" href="#">基态（X²Π） Murrell - Sorbie函数 势能函数

Structure and potential energy function of the ground state of OH(D) and SH(D)

The structure and dissociation energy of the ground state of OH and SH are calculated using QCISD（T）/6-311++G（3df,2pd） method and QCISD（T）/ 6-311++G（3df,2pd）. Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state （X²Π） of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.