Theoretical studies of electronic and crystal structure properties of anhydrous mercury oxalate

The results of theoretical analysis of the crystal structure and bonding in relation to thermal decomposition process in anhydrous mercury oxalate are presented. The methods used Bader’s Quantum Theory of Atoms in Molecules formalism with bond order model (by Cioslowski and Mixon), applied to electr...

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Bibliographic Details
Published in:Journal of thermal analysis and calorimetry 2010-08, Vol.101 (2), p.499-504
Main Authors: KOLEZYNSKI, A, MAŁECKI, A
Format: Article
Language:English
Subjects:
Analytical Chemistry
Atmospheric carbon dioxide
Bonding
Calorimetry
Chemistry
Chemistry and Materials Science
Crystal structure
Crystals
Exact sciences and technology
Inorganic Chemistry
Inorganic chemistry and origins of life
Mathematical models
Measurement Science and Instrumentation
Mercury
Oxalates
Oxalic acid
Physical Chemistry
Physicians (General practice)
Polymer Sciences
Preparations and properties
Salts
Specific gravity
Structure
Thermal decomposition
Zinc
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Summary:The results of theoretical analysis of the crystal structure and bonding in relation to thermal decomposition process in anhydrous mercury oxalate are presented. The methods used Bader’s Quantum Theory of Atoms in Molecules formalism with bond order model (by Cioslowski and Mixon), applied to electron density obtained from ab initio calculations carried out with FP-LAPW Wien2k package (Full Potential Linearized Augmented Plane Wave Method) and Brown’s Bond Valence Model are described. The analysis of the obtained results shows that most probably the thermal decomposition process of mercury oxalate should lead to metal and CO 2 as products (as it is experimentally observed). Presented results (as well as the results of our similar calculations carried out previously for zinc, cadmium silver, cobalt and calcium oxalates) allow us to state that such methods (topological and structural), used simultaneously in analysis of the crystal structure and bonding properties, provide us with the additional insight into given compound’s behavior during thermal decomposition process. As a result, these methods can be considered as valuable supporting tool in the analysis of thermal decomposition process in given compound.
ISSN:1388-6150
1588-2926
1572-8943
DOI:10.1007/s10973-010-0825-6