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Title: An extended basis set {ital ab} {ital initio} study of alkali metal cation--water clusters

Abstract

Ionic clusters comprised of a single alkali metal cation and up to eight water molecules were studied at the Hartree--Fock and correlated levels of theory using the correlation consistent sequence of basis sets. Estimates of the degree of convergence in the computed properties with respect to the complete basis set limit were facilitated by the underlying systematic manner in which the correlation consistent sets approach completeness. In favorable cases, improved property values could be obtained by fitting finite basis set results with a simple analytical expression in order to extrapolate to the complete basis set limit. The sensitivity of structures and binding energies were analyzed with regard to the inclusion of valence and core-valence correlation recovery at the MP2, MP4, and CCSD(T) levels of theory. The replacement of metal core electrons and the introduction of relativistic contributions via effective core potentials was compared to corresponding all-electron results. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

Authors:
; ;  [1];  [2]
  1. Environmental Molecular Sciences Laboratory, Pacific Northwest Laboratory, Richland, Washington 99352 (United States)
  2. Cray Research, Inc., Eagan, Minnesota 55121 (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
OSTI Identifier:
90480
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 103; Journal Issue: 9; Other Information: PBD: 1 Sep 1995
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; ALKALI METALS; CLUSTER MODEL; WATER; BINDING ENERGY; CATIONS; CONVERGENCE; CORRELATIONS; HARTREE-FOCK METHOD; SENSITIVITY

Citation Formats

Feller, D, Glendening, E D, Woon, D E, and Feyereisen, M W. An extended basis set {ital ab} {ital initio} study of alkali metal cation--water clusters. United States: N. p., 1995. Web. doi:10.1063/1.470237.
Feller, D, Glendening, E D, Woon, D E, & Feyereisen, M W. An extended basis set {ital ab} {ital initio} study of alkali metal cation--water clusters. United States. https://doi.org/10.1063/1.470237
Feller, D, Glendening, E D, Woon, D E, and Feyereisen, M W. 1995. "An extended basis set {ital ab} {ital initio} study of alkali metal cation--water clusters". United States. https://doi.org/10.1063/1.470237.
@article{osti_90480,
title = {An extended basis set {ital ab} {ital initio} study of alkali metal cation--water clusters},
author = {Feller, D and Glendening, E D and Woon, D E and Feyereisen, M W},
abstractNote = {Ionic clusters comprised of a single alkali metal cation and up to eight water molecules were studied at the Hartree--Fock and correlated levels of theory using the correlation consistent sequence of basis sets. Estimates of the degree of convergence in the computed properties with respect to the complete basis set limit were facilitated by the underlying systematic manner in which the correlation consistent sets approach completeness. In favorable cases, improved property values could be obtained by fitting finite basis set results with a simple analytical expression in order to extrapolate to the complete basis set limit. The sensitivity of structures and binding energies were analyzed with regard to the inclusion of valence and core-valence correlation recovery at the MP2, MP4, and CCSD(T) levels of theory. The replacement of metal core electrons and the introduction of relativistic contributions via effective core potentials was compared to corresponding all-electron results. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.},
doi = {10.1063/1.470237},
url = {https://www.osti.gov/biblio/90480}, journal = {Journal of Chemical Physics},
number = 9,
volume = 103,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 1995},
month = {Fri Sep 01 00:00:00 EDT 1995}
}