原子与分子物理学报2016，Vol.33Issue(2)：221-227,7.DOI:103969/j.issn.1000-0364.2016.04.006
铁原子与SO2反应的密度泛函理论研究
Theoretical study on the reaction of Fe and SO2 based on density functional theory
摘要
Abstract
In this paper, the reaction of Fe+SO2 ( triplet and quintet) was calculated by the Density Functional Theory with the B3LYP method compiled with the 6-311+G ( d, p) basis set. The geometry optimizations of reactants, transition states, intermediates and products of the reactions of triplet and quartet states were com-pletely optimized, and all the transition states were verified by the vibration analysis and the intrinsic reaction co-ordinate calculations. The optimized geometries of quintet and triplet potential energy surfaces ( PES) are simi-lar, but all values of the energy of saddle points on triplet PES are higher than the quintet's, hence, the reaction on the triplet state PES is not favorable. The result shows that the reaction is exothermic, and the activation ener-gy is 30. 6 kCal/mol.关键词
Fe/SO2/密度泛函理论/过渡金属Key words
Fe/SO2/Density functional theory/Transition metal分类
化学化工引用本文复制引用
廖文裕,苏亚欣,周皞,戚越舟..铁原子与SO2反应的密度泛函理论研究[J].原子与分子物理学报,2016,33(2):221-227,7.基金项目
国家自然科学基金(51278095) （51278095）
