An electrostatic correction for improved crystal density predictions of energetic ionic compounds

Molecular Physics

Volumn 108, Issue 10, 2010, Pages 1391-1396

  Politzer, Peter ^a,b   Martinez, Jorge ^c   Murray, Jane S ^a,b   Concha, Monica C ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

^b CleVeTheoComp LLC   (United States)

^c DEPARTAMENTO DE FÍSICA   (Chile)

Author keywords

Electrostatic potentials; Ionic crystal density; Ionic energetic compounds; Ionic volumes surface areas

Indexed keywords

ANIONIC SURFACES; AVERAGE ABSOLUTE ERROR; CRYSTAL DENSITY; CRYSTAL DENSITY PREDICTIONS; EFFECTIVE VOLUME; ELECTRONIC DENSITY; ELECTROSTATIC CORRECTION; ELECTROSTATIC INTERACTIONS; ELECTROSTATIC POTENTIALS; ENERGETIC COMPOUNDS; GAS PHASE MOLECULES; IONIC COMPOUNDS; IONIC CRYSTALS; IONIC SOLIDS; MOLECULAR SOLID; NEGATIVE POTENTIAL; ROOT-MEAN SQUARE ERRORS; TEST CASE;

DYES; ELECTROSTATICS; EXPLOSIVES; IONS; MOLECULAR CRYSTALS;

ELECTRIC FURNACES;

EID: 77953525088     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268971003702221     Document Type: Article

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