摘要
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1315nm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.
Abstract 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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第7期864-867,共4页
Acta Physico-Chimica Sinica
关键词
烷基碘化物
解离能
微波放电激励
1315nm发射谱
Alkyl iodide, Dissociation energy, Microwave discharge excitation, 1315 nm emission spectra
