摘要
通过Gaussian 03优化2-甲基环戊酮分子及离子结构,寻找离子下一步变化的可能的微观过程。采用量子化学从头算方法,通过Gaussian 03对图形的描绘,得出离子稳定结构图及离子振动光谱图。最后通过红外光谱图分析得出:氢原子振动最强,离子结构将变化,发生氢原子重组。
The purpose of this article is adopting Gaussian 03 optimization 2 - methyl molecules and ions cyclopentanone structure,the next step--finding may change the microscopic process. By quantum chemical methods, through the graphic depiction Gaussian 03 obtained ion stability and structure of the ion vibration spectra. Finally, infrared spectroscopy analysis obtained：hydrogen atom has strongest vibration, ion structure is changed, hydrogen atoms is reorganized.
出处
《现代电子技术》
2008年第20期71-72,75,共3页
Modern Electronics Technique
基金
黑龙江省教育厅立项课题(11531443)
