Theoretical analysis of electronic and structural properties of anhydrous calcium oxalate

Journal of Thermal Analysis and Calorimetry

Volumn 99, Issue 3, 2010, Pages 947-955

  Kolezynski A ^a   Malecki A ^a  

^a AGH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Poland)

Author keywords

Bond order; Bond strength; Bond valence; Electron density topology; FP LAPW DFT calculations; Thermal decomposition of oxalates

Indexed keywords

BOND STRENGTH (MATERIALS); CALCITE; CALCIUM CARBONATE; CARRIER CONCENTRATION; CRYSTAL ATOMIC STRUCTURE; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; ELECTRONS; OXALIC ACID; QUANTUM THEORY; REACTION KINETICS; STRUCTURAL ANALYSIS; THERMOLYSIS; TOPOLOGY;

BOND ORDERING; BOND VALENCES; DFT CALCULATION; ELECTRON-DENSITY TOPOLOGY; ELECTRONIC AND STRUCTURAL PROPERTIES; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; QUANTUM THEORY OF ATOMS IN MOLECULES; TOPOLOGICAL ANALYSIS OF ELECTRON DENSITY;

STRUCTURAL PROPERTIES;

EID: 77951258208     PISSN: 13886150     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10973-009-0535-0     Document Type: Article

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