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
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.
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页码:4537 / 4540
页数:4
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