教授 博士生导师 硕士生导师
任职 : 三束材料改性教育部重点实验室主任
性别: 男
毕业院校: 南京大学
学位: 博士
所在单位: 物理学院
学科: 凝聚态物理
电子邮箱: zhaojj@dlut.edu.cn
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发表时间:2019-03-12
论文类型:期刊论文
发表时间:2018-01-01
发表刊物:The Journal of chemical physics
收录刊物:SCIE
文献类型:J
卷号:148
期号:17
页面范围:174305
ISSN号:1089-7690
摘要:Using a genetic algorithm incorporated with density functional theory, we explore the ground state structures of protonated water clusters H+(H2O)n with n = 10-17. Then we re-optimize the isomers at B97-D/aug-cc-pVDZ level of theory. The extra proton connects with a H2O molecule to form a H3O+ ion in all H+(H2O)10-17 clusters. The lowest-energy structures adopt a monocage form at n = 10-16 and core-shell structure at n = 17 based on the MP2/aug-cc-pVTZ//B97-D/aug-cc-pVDZ+ZPE single-point-energy calculation. Using second-order vibrational perturbation theory, we further calculate the infrared spectra with anharmonic correction for the ground state structures of H+(H2O)10-17 clusters at the PBE0/aug-cc-pVDZ level. The anharmonic correction to the spectra is crucial since it reproduces the experimental results quite well. The extra proton weakens the O-H bond strength in the H3O+ ion since the Wiberg bond order of the O-H bond in the H3O+ ion is smaller than that in H2O molecules, which causes a red shift of the O-H stretching mode in the H3O+ ion.