Issue 9, 2000
From the journal:

Physical Chemistry Chemical Physics

Quadrupole coupling constants and isomeric Mössbauer shifts for inorganic compounds and complexes containing elements from period V calculated by ab initio methods

O. Kh. Poleshchuk,a   J. N. Latosińska*b  and  V. G. Yakimova  

* Corresponding authors

a Department of Inorganic Chemistry, Tomsk Pedagogical University, Tomsk, Russia

b Institute of Physics, Adam Mickiewicz University, Poznań, Poland
E-mail: jolanala@amu.edu.pl
Fax: ; Fax: +48 61 8257758
Tel: ; Tel: +48 61 8273277

Abstract

In the present work we report the results of ab initio study, within GAUSSIAN 98, of a large number of halogen, antimony and tin containing molecules and complexes. The calculations were carried out with the use of small and medium basis sets, i.e. 3-21G* (for halogens, antimony and tin) atoms and 6-31G* basis sets (for F, Cl and Br). To demonstrate the quality of the calculations the calculated bond length and quadrupole coupling constant (QCC) were compared with the corresponding experimental values for the compounds studied. With a few exceptions, the overall agreement with experiment is most satisfactory. The calculated NQCC values were used as a test of the quality of the wave functions. The results on Mössbauer chemical shifts are also in a good agreement with the experimental data, however, these quantities were measured only for a few compounds.

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Article information

DOI
https://doi.org/10.1039/B000039F
Article type
Paper
Submitted
05 Jan 2000
Accepted
02 Mar 2000
First published
10 Apr 2000

Phys. Chem. Chem. Phys., 2000,2, 1877-1882

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Quadrupole coupling constants and isomeric Mössbauer shifts for inorganic compounds and complexes containing elements from period V calculated by ab initio methods

O. Kh. Poleshchuk, J. N. Latosińska and V. G. Yakimov, Phys. Chem. Chem. Phys., 2000, 2, 1877 DOI: 10.1039/B000039F

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