Results
Title

On the application of the incremental scheme to ionic solids: test of different embeddings.

Authors

Voloshina, Elena; Paulus, Beate

Abstract

Within the application of the incremental scheme to cerium dioxide high-level quantum chemical calculations, using the coupled-cluster approach, have been performed for (Ce4 ) m(O2−) n clusters. Two different approaches were considered. In the first one all increments were obtained from the nearly neutral Ce4O7-cluster. In the second approach different clusters were used for the evaluation of increments. Several embeddings were tested: from purely point charges up to pseudopotential-surrounding of oxygens to imitate the Ce-ions. The advantages and disadvantages of applied embedding schemes were discussed.

Subjects

SOLIDS; QUANTUM chemistry; SOLID state physics; PHYSICAL & theoretical chemistry; QUANTUM theory

Publication

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, Vol 114, Issue 4/5, p259

ISSN

1432-881X

Publication type

Academic Journal

DOI

10.1007/s00214-005-0689-1