原子与分子物理学报2017，Vol.34Issue(2)：219-224,6.DOI:103969/j.issn.1000-0364.2017.04.014
密度泛函理论研究Pu+O2反应机理及键的特点
Density function theoretical study on the Pu+O2 reaction mechanism
摘要
Abstract
The theory model of the interaction between Pu atom and O2 was built and a systematic density functional theory computational study is reported here.The structures of reactants, transition states, intermediates and final products are optimized.All the transition states are verified by the vibration analysis and intrinsic reaction coordinate calculations.The nature of the bonding evolution along the reaction pathways was explored using distinct analysis method including electron localization function(ELF), atoms-in-molecules(AIM).The results indicate that the final reaction products of O-O breakage are the PuO2 and PuO+O.In addition, the reaction of Pu+O2→PuO2 is more energy supported.关键词
反应机理/键的本质/密度泛函理论/分子中的原子理论/电子定域函数Key words
Reaction mechanism/Nature of the chemical bonding/Density function theory/Atoms-in-molecules/Electron localization function分类
数理科学引用本文复制引用
罗文浪,王青青,曾小荟,黄安民,石立君,袁波,高涛..密度泛函理论研究Pu+O2反应机理及键的特点[J].原子与分子物理学报,2017,34(2):219-224,6.基金项目
国家自然科学基金(11364023) （11364023）
江西省自然科学基金(20112BAB202008) （20112BAB202008）
