两种烷基碘化物分子理论研究及其发射谱测量

利用密度泛函理论(DFT)的B3LYP方法, 对烷基碘化物分子C2H2F3I和n-C3H4F3I的C—I解离势能曲线进行了理论计算, 并采用B3LYP方法和MPn(n=2, 3, 4)方法精确计算了C—I键解离能. 解离能计算进行了零点振动能(ZPVE)校正, 并运用完全均衡校正法对基函数重叠误差(BSSE)进行校正. 利用微波放电激励方法, 对C2H2F3I和n-C3H4F3I的发射谱进行观测. 实验结果表明, 通过微波放电激励这两种分子, 均可产生1315 nm发射谱, 说明利用微波放电可使C2H2F3I和n-C3H4F3I分子的C—I键解离, 从而产生碘原子.

Theoretical Study on Dissociation of Two Alkyl Iodides and Measurement of Emission Spectra

The potential energy curves of two alkyl iodides, C2H2F3I and n-C3H4F3I, are calculated with B3LYP method and dissociation energies of C-I bond are calculated accurately with B3LYP and MPn(n=2, 3, 4) methods. For dissociation energy, zero point vibration energy(ZPVE) is calculated and basis set superposition error(BSSE) is corrected by counterpoise method. Experimentally, emission spectra of C2H2F3I and n-C3H4F3I have been observed through microwave discharge. Experimental results show that 1315 nm emission spectra can be obtained. Consequently, iodine atom can be generated through dissociation of C-I bond of C2H2F3I and n-C3H4F3I by microwave excitation.