Ab initio investigation of possible candidate structures and properties of water cluster (H₂O)₇⁺ via particle swarm optimization method

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• 作者：Guo-Jun Li^a ; Cui-E Hu^b ; Mei Tang^a ; Xiang-Rong Chen^a ; ^{xrchen@scu.edu.cn} ; Ling-Cang Cai^c
• 关键词：(H2O)7+ cluster ; Gibbs free energy ; Singly occupied molecule orbital (SOMO) ; Vibrational analysis ; Topological analysis
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：123-132
• 全文大小：1783 K
• 卷排序：1099

文摘

Particle swarm optimization method was adopted to search isomers of (H2O)7+ cluster. Fifteen lower energy isomers were obtained at the MP2 level. Relationship between isomers’ structures and their energy ordering was analyzed. Simulated infrared spectra of the lower energy isomers were experimentally demonstrated. Topological analysis on the four lowest energy clusters were carried out.