C_2D_2和C_2H_2分子键-键耦合研究

The Inter-bond Coupling of C_2D_2 and C_2H_2 Molecules

采用Morse根于描述C_2D_2分子中C－D键的伸缩振动，用谐振子描述C－C键伸缩振动，更新构造了C2D2分子的振动哈密顿，自行设计了非线性最小二乘拟合程序，并用它对C2D2分子的伸缩振动能级进行拟合，得到了基本的势能参数．理论计算与实验结果符合得很好，拟会的标准差为1.14cm－1；利用这些参数进一步计算了C2H2和C2D2的振动能级．

The local mode model was used to describe the stretching vibration of C-D bonds ofC2D2, while C-C bonds was described in terms of the normal mode model. Hamiltonian was set upand used in non-linear least-squares program to derive the potential parameters. The calculationagree well with observation with a standard deviation of 1.14cm-1.The derived parameters werethen used to predict those unexplored strtetching vibrational states of C2D2and C2H2