Structures, energies, and NMR shieldings of some small water clusters on the counterpoise corrected potential energy surface

被引:24
作者
Chesnut, DB [1 ]
机构
[1] Duke Univ, Paul M Gross Chem Lab, Durham, NC 27708 USA
关键词
D O I
10.1021/jp020776h
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The structures of water clusters varying in size from n = 2 to n = 6 (cyclic, prism, and cage isomers) have been redetermined on a counterpoise-corrected potential energy surface and result in oxygen-oxygen distances that are some 0.1 Angstrom longer than would otherwise be found. NMR shielding calculations have also been carried out on the reoptimized structures and show that the shieldings of the hydrogen bonded protons tend to reproduce the gas-to-liquid shielding change observed for water, whereas those for oxygen do not. Use of the COSMO self-consistent reaction field to determine additional shielding changes does not significantly improve the situation.
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收藏
页码:6876 / 6879
页数:4
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