引用本文:
程丽, 申作春, 鲁建业, 高惠德, 吕志伟, 两种烷基碘化物分子理论研究及其发射谱测量[J]. 物理化学学报,
2006, 22(07): 864-867.
doi:
10.3866/PKU.WHXB20060719
Citation: CHENG Li, SHEN Zuo-Chun, LU Jian-Ye, GAO Hui-De, Theoretical Study on Dissociation of Two Alkyl Iodides and Measurement of Emission Spectra[J]. Acta Physico-Chimica Sinica, 2006, 22(07): 864-867. doi: 10.3866/PKU.WHXB20060719
Citation: CHENG Li, SHEN Zuo-Chun, LU Jian-Ye, GAO Hui-De, Theoretical Study on Dissociation of Two Alkyl Iodides and Measurement of Emission Spectra[J]. Acta Physico-Chimica Sinica, 2006, 22(07): 864-867. doi: 10.3866/PKU.WHXB20060719
两种烷基碘化物分子理论研究及其发射谱测量
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.
English
Theoretical Study on Dissociation of Two Alkyl Iodides and Measurement of Emission Spectra
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.
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