Density-functional study of hydration of sodium in water clusters
Density-functional study of hydration of sodium in water clusters
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DOI：
10.1063/1.477250
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发表时间：
1998-12
影响因子：
4.4
通讯作者：
L. M. Ramaniah;M. Bernasconi;M. Parrinello
中科院分区：
文献类型：
--
作者：
L. M. Ramaniah;M. Bernasconi;M. Parrinello
利用密度泛函理论中的Becke-Lee-Yang-Parr（BLYP）广义梯度修正、交换能和关联能、模守恒赝势和Kohn-Sham轨道的平面波展开，研究了含钠原子或离子的小团簇的结构和水合能.中性和离子化的集群，以及电离势，得到的水合能与实验和可用的量子化学计算，是在良好的协议。
The structures and hydration energies of small water clusters containing a sodium atom or ion are investigated within density-functional theory by using the Becke–Lee–Yang–Parr (BLYP) generalized gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn–Sham orbitals. The hydration energies obtained for both neutral and ionized clusters, as well as the ionization potentials, are in good agreement with experiment and with available quantum-chemical calculations.