Title of article
Basis set requirements for interactions in ionic systems: LiCl
Author/Authors
Mintz، نويسنده , , Benjamin and Wilson، نويسنده , , Angela K. and Bagus، نويسنده , , Paul S.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
4
From page
286
To page
289
Abstract
We have examined the basis set requirements to describe the properties of a prototype ionic molecule, LiCl. We relate, for the first time, the basis set requirements for this molecule to the demanding requirements for the accurate description of the dipole polarizability of the Cl anion. However, we are able to demonstrate that the basis set requirements in the molecule are ameliorated by a positive kind of basis set superposition effect from the basis functions on the counterion.
Journal title
Chemical Physics Letters
Serial Year
2009
Journal title
Chemical Physics Letters
Record number
1925635
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