质子水团簇H＋（H2O）6的异构体和红外振动谱的理论研究  

ISOMERS AND INFRARED SPECTROSCOPY OF H＋（H2O）6 CLUSTERS

作　　者：秘振云 胡维军[1] 

机构地区：[1]山东师范大学物理与电子科学学院,济南250014

出　　处：《山东师范大学学报（自然科学版）》2015年第2期69-72,共4页Journal of Shandong Normal University(Natural Science)

摘　　要：运用从头算中的Hartree-Fock方法和6-31G（d）基组对质子水团簇H＋（H2O）6的可能构型进行结构优化和频率计算,然后在B3LYP/6-311＋ ＋G＊ ＊水平上进一步确定了该团簇的29种稳定构型.通过对结构和能量的分析发现,以Zundel阳离子为中心的链状结构能量最低,结构最稳定.最后通过理论结构的IR合成图与实验红外振动谱的比较,表明本文所选稳定构型具有一定的合理性.The Hartree - Fock methods and 6 - 31 G （ d ） basis set have been applied to optimize the structures, and calculate the frequencies of H＋（ H2O）6. Then we obtain 29 kinds of stable structures at B3LYP/6 - 311 ＋ ＋ G ＊ ＊ level. Through analysis of the structures and energies, we find that the structure with a Zundel cation core has a lower energy and is more stable than others. At last, by comparing the IR Synthetic photo of theory spectrum with the experiment, we know the structures we get are reasonable to some extent.

关 键 词：质子水团簇 从头计算理论 红外振动光谱 

分 类 号：O641[理学—物理化学]