Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere
Large ternary hydrogen-bonded pre-nucleation clusters in the Earth's atmosphere
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DOI：
10.1016/j.cplett.2011.10.035
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发表时间：
2011-12-15
影响因子：
2.8
通讯作者：
Yu, Fangqun
中科院分区：
文献类型：
--
作者：
Herb, Jason;Nadykto, Alexey B.;Yu, Fangqun
本文用密度泛函理论（DFT）研究了三元氢键大团簇（H_2SO_4）（n）（NH_3）（m）（H_2O）（k）。二元和三元（H_2SO_4）（n）（NH_3）（m）（H_2O）（k）团簇的热化学性质与大气成核速率直接相关，并受H_2SO_4、NH_3和H_2O对上述预成核团簇的亲和力控制。研究了亲和力的组成和大小依赖性，并讨论了结构与性质的相关性。在本研究中报道的大的二元和三元集群的新的热化学数据准备用于在量子约束的参数化的三元成核速率的发展。(C)2011 Elsevier B.V.保留所有权利。
In the present Letter, large ternary hydrogen-bonded (H2SO4)(n)(NH3)(m)(H2O)(k) clusters have been studied using the Density Functional Theory (DFT). Binary and ternary (H2SO4)(n)(NH3)(m)(H2O)(k) clusters have been studied focusing on thermochemical properties, which are relevant directly to atmospheric nucleation rates and controlled by affinities of H2SO4, NH3 and H2O to the aforementioned pre-nucleation clusters. The composition and size dependencies of the affinities have been studied and structure-properties correlations have been discussed. New thermochemical data for large binary and ternary clusters reported in the present study are ready to be used in the development of quantum-constrained parameterization of ternary nucleation rates. (C) 2011 Elsevier B.V. All rights reserved.