Theoretical investigation of the decomposition of monofluoromethanol

• 作 者: 侯华 郭敬忠 刘传朴 顾月姝
• 机 构: Department of Chemistry, Shandong University, Jinan, Shandong 250100, China,Department of Chemistry,
• 出 处: Chinese Journal of Chemistry
• 发表日期: 1998年03期
• 关键词: dissociation elimination favorable imaginary QCISD sealed fission vibrational bo

Ab initio calculations have been used to study the decomposition pathways of monofluo-roinethanol. Equilibrium geometries and transition state structures were optimized at the HF/6-31G(d) and MP2/6-31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2-HF elimination which is consistent with the experimental results.