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引用次数: 0
摘要
在量子化学计算X3LYP/6-311G++(2d, 2p)的基础上，计算了水团簇（H2O）n, n = 2 - 5的取向异构体对应于顶点数为2 ~ 5的整套取向图的热力学函数和团簇在气相中的浓度。研究发现，为了正确地评价气相浓度，必须考虑到水团簇的取向异构现象。对于全套取向异构体，在标准条件下饱和蒸汽中气相水团簇的浓度比仅计算最低能量结构的浓度高1-2个数量级。
Orientational Isomerism In Water Clusters (H2O)n, n = 2–5, Corresponding to the Complete Set of Oriented Graphs
On the basis of the quantum chemical calculation X3LYP/6-311G++(2d, 2p) for orientational isomers of water clusters (H2O)n, n = 2–5, corresponding to the full set of oriented graphs with the number of vertices ranging from 2 to 5, the thermodynamic functions and cluster concentrations in the gas phase are determined. It is found that for a correct assessment of gas-phase concentrations it is necessary to take into account the phenomenon of orientational isomerism of water clusters. For the full set of orientational isomers, the concentration of water clusters in the gas phase in saturated vapor under standard conditions turns out to be 1–2 orders of magnitude higher than the concentrations calculated only for the lowest energy structures.
期刊介绍：
Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.
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