摘要
用密度泛函方法优化了H_2O_2、H_3O_2^+、(H_2O_2)(H_2O)_2和(H_2O_2)(H_2O)_3的基态结构和T_1激发态结构,在基态结构基础上用TD-M062X方法研究了其发射光谱.研究表明,考虑键合溶剂分子和溶液真实环境对激发态结构有着至关重要的影响.
In this work,the ground-state structures of H2 O2,H3O2^＋,（ H2O2）（ H2O）2 and（ H2O2）（ H2O）3 along with their T1 excited-state structures were fully optimized with DFT methods,and the emission spectra were also investigated by using the TD-M062 X method based on the ground-state geometries. These theoretical models showed that,bonded solvent molecules and actual solvent environments were vital to the excited-state structures.
作者
程学礼
CHENG Xue - li(School of Chemistry and Chemical Engineering, Taishan University, Tai＇an, 271000, China)
出处
《泰山学院学报》
2018年第3期91-94,共4页
Journal of Taishan University
基金
2017年山东省自然科学基金联合专项(ZR2017LB010)
泰山学院引进人才科研启动基金项目(Y-01-2013010)
