丙酮的真空紫外光电离质谱研究

A vacuum ultraviolet photoionization mass spectrometric study of acetone.

作者信息

Wei Lixia, Yang Bin, Yang Rui, Huang Chaoqun, Wang Jing, Shan Xiaobin, Sheng Liusi, Zhang Yunwu, Qi Fei, Lam Chow-Shing, Li Wai-Kee

机构信息

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, P. R. China.

出版信息

J Phys Chem A. 2005 May 19;109(19):4231-41. doi: 10.1021/jp0502813.

DOI:10.1021/jp0502813

PMID:16833751

Abstract

The photoionization and dissociative photoionization of acetone have been studied at the photon energy range of 8-20 eV. Photoionization efficiency spectra for ions CH3COCH3+, CH3+, C2H3+, C3H3+, C3H5+, CH(2-)CO+, CH3CO+, C3H4O+, and CH3COCH2+ have been measured. In addition, the energetics of the dissociative photoionization has been examined by ab initio Gaussian-3 (G3) calculations. The computational results are useful in establishing the dissociation channels near the ionization thresholds. With the help of G3 results, the dissociation channels for the formation of the fragment ions CH3CO+, CH2CO+, CH3+, C3H3+, and CH3COCH2+ have been established. The G3 results are in fair to excellent agreement with the experimental data.

摘要

已在8 - 20电子伏特的光子能量范围内研究了丙酮的光电离和解离光电离。测量了离子CH3COCH3+、CH3+、C2H3+、C3H3+、C3H5+、CH(2-)CO+、CH3CO+、C3H4O+和CH3COCH2+的光电离效率光谱。此外，通过从头算高斯-3（G3）计算研究了解离光电离的能量学。计算结果有助于确定电离阈值附近的解离通道。借助G3结果，已确定了形成碎片离子CH3CO+、CH2CO+、CH3+、C3H3+和CH3COCH2+的解离通道。G3结果与实验数据吻合良好至极佳。