Ab initio treatment of (H2O)2- and (H2O)6-

被引：31

作者：

Weigend, F ^{[1
]}

Ahlrichs, R ^{[1
]}

机构：

[1] Univ Karlsruhe, Inst Phys Chem, D-76128 Karlsruhe, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1999年 / 1卷 / 19期

关键词：

D O I：

10.1039/a904354c

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：

MP2 level investigations of (H2O)(6)(-) are reported which have been carried out to assign its vertical electron detachment (VDE) spectrum. Extended basis sets including a floating center are employed which yield an accuracy of a few 0.01 eV for the VDE of (H2O)(2)(-) and (H2O)(3)(-) used as test cases. Results for (H2O)(6)(-) differ considerably from previous treatments and lead to a new assignment of the VDE spectrum. It also turns out that (H2O)(6)(-) is probably adiabatically unstable since total energies are marginally higher than for the ground state of the neutral species in the most stable geometries.

引用

页码：4537 / 4540

页数：4

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