A theoretical study of Na(H2O)+n (n=1–4)
A theoretical study of Na(H2O)+n (n=1–4)
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DOI：
10.1063/1.461682
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发表时间：
1991-10
影响因子：
4.4
通讯作者：
C. Bauschlicher;S. Langhoff;H. Partridge;J. Rice;A. Komornicki
中科院分区：
文献类型：
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作者：
C. Bauschlicher;S. Langhoff;H. Partridge;J. Rice;A. Komornicki
Na（H2O）+n的连续H2O结合能与实验非常一致，并且由于成键主要是静电键，因此对电子相关相当不敏感。点电荷模型表明，连续结合能的变化主要是由于配体-配体排斥。在自洽场和二阶Mo/ller-Plesset理论水平上测定了Na（H2O）+n（n=1-4）的振动频率和红外强度，以便于这些离子的实验研究。
The successive H2O binding energies of Na(H2O)+n are in excellent agreement with experiment and are rather insensitive to electron correlation since the bonding is predominantly electrostatic. A point‐charge model shows that changes in the successive binding energies are due primarily to ligand–ligand repulsion. Vibrational frequencies and infrared intensities are determined for Na(H2O)+n (n=1–4) at the self‐consistent‐field and second‐order Mo/ller–Plesset levels of theory to facilitate experimental study of these ions.