Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates: Part I. Electronic structure and electron density topology calculations

Journal of Thermal Analysis and Calorimetry

Volumn 114, Issue 3, 2013, Pages 1391-1399

  Kolezynski A ^a   Malecki A ^a  

^a AGH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Poland)

Author keywords

Bond orders; Electron density topology; FP LAPW ab initio calculations; Thermal decomposition

Indexed keywords

ALKALI METALS; CALCULATIONS; CARRIER CONCENTRATION; CHEMICAL BONDS; DECOMPOSITION; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; OXALIC ACID; PYROLYSIS; QUANTUM THEORY; STRUCTURAL PROPERTIES; THERMOLYSIS; TOPOLOGY;

AB INITIO CALCULATIONS; BOND ORDERS; ELECTRON-DENSITY TOPOLOGY; FIRST-PRINCIPLES CALCULATION; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; QUANTUM THEORY OF ATOMS IN MOLECULES; THERMAL DECOMPOSITION PROCESS; TOPOLOGICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84890070918     PISSN: 13886150     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10973-013-3126-z     Document Type: Article

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