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

Citation
F. Weigend et R. Ahlrichs, Ab initio treatment of (H2O)(2)(-) and (H2O)(6)(-), PCCP PHYS C, 1(19), 1999, pp. 4537-4540
Citations number
16
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
1
Issue
19
Year of publication
1999
Pages
4537 - 4540
Database
ISI
SICI code
1463-9076(19991001)1:19<4537:AITO(A>2.0.ZU;2-S
Abstract
MP2 level investigations of (H2O)(6)(-) are reported which have been carrie d out to assign its vertical electron detachment (VDE) spectrum. Extended b asis 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 ca ses. Results for (H2O)(6)(-) differ considerably from previous treatments a nd lead to a new assignment of the VDE spectrum. It also turns out that (H2 O)(6)(-) is probably adiabatically unstable since total energies are margin ally higher than for the ground state of the neutral species in the most st able geometries.