Ab initio electron correlation studies of the intracluster reaction NO^+ (H_2O)_n → H_3O^+(H_2O)_<n-2> (HONO) at n=4 and 5
Ab initio electron correlation studies of the intracluster reaction NO^+ (H_2O)_n → H_3O^+(H_2O)_<n-2> (HONO) at n=4 and 5
复制标题
n=4 和 5 时簇内反应 NO^+ (H_2O)_n → H_3O^+(H_2O)_<n-2> (HONO) 的从头电子相关研究
DOI：
10.1039/c0cp01077d
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
S.Koseki and M.Nagaoka
中科院分区：
文献类型：
--
作者：
T.Asada;S.Koseki and M.Nagaoka
采用MP2/aug-cc-pVTZ理论水平对水合亚硝离子团簇NO+（H2O）n（n = 4和5）进行了研究，阐明了HONO和完全水合氢化物离子形成的同分异构反应途径.我们发现了一些新的异构体和过渡态结构的每个水合数，其最低活化能的簇内反应被发现分别为4.1和3.4 kcal mol−1，n = 4和n = 5。这些热力学性质和全量子力学分子动力学模拟表明，产物异构体HONO和完全水合的氢化物离子，可以得到在n = 4和n = 5的过量水合结合能，可以克服这些激活障碍。
Hydrated nitrosonium ion clusters NO+(H2O)n (n = 4 and 5) were investigated by using MP2/aug-cc-pVTZ level of theory to clarify isomeric reaction pathways for formation of HONO and fully hydrated hydride ions. We found some new isomers and transition state structures in each hydration number, whose lowest activation energies of the intracluster reactions were found to be 4.1 and 3.4 kcal mol−1 for n = 4 and n = 5, respectively. These thermodynamic properties and full quantum mechanical molecular dynamics simulation suggest that product isomers with HONO and fully hydrated hydride ions can be obtained at n = 4 and n = 5 in terms of excess hydration binding energies which can overcome these activation barriers.