Prediction of [superscript 57] Fe Mossbauer Parameters by Density Functional Theory: A Benchmark Study

Prediction of [superscript 57] Fe Mossbauer Parameters by Density Functional Theory: A Benchmark Study

We report the performance of eight density functionals (B3LYP, BPW91, OLYP, O3LYP, M06, M06-2X, PBE, and SVWN5) in two Gaussian basis sets (Wachters and Partridge-1 on iron atoms; cc-pVDZ on the rest of atoms) for prediction of the isomer shift (IS) and quadrupole splitting (QS) parameters of Mössb...

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Bibliographic Details
Main Authors: Bochevarov, Arteum D., Friesner, Richard A., Lippard, Stephen J.
Other Authors: Massachusetts Institute of Technology. Department of Chemistry
Format: Article
Language:en_US
Published: American Chemical Society (ACS) 2012
Online Access:http://hdl.handle.net/1721.1/71930
https://orcid.org/0000-0002-2693-4982

Internet

http://hdl.handle.net/1721.1/71930
https://orcid.org/0000-0002-2693-4982

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