An investigation of KS-DFT electron densities used in atoms-in-molecules studies of energetic molecules

Journal of Physical Chemistry A

Volumn 113, Issue 21, 2009, Pages 6166-6171

  Yau, Anthony D ^a   Byrd, Edward F C ^a   Rice, Betsy M ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS-IN-MOLECULES; BASIS SETS; BOND CRITICAL POINTS; CRITICAL POINTS; DENSITY GRADIENTS; DFT CALCULATION; ELECTRON DENSITIES; ENERGETIC MATERIAL; ENERGETIC MOLECULES; ETHYLENEDINITRAMINE; HARTREE-FOCK; OPTIMIZED GEOMETRIES; PENTAERYTHRITOL TETRANITRATE; STATIONARY PROPERTIES; TRINITROBENZENE;

ASYMPTOTIC ANALYSIS; ATOMS; CARRIER CONCENTRATION; CHEMICAL STABILITY; ELECTRON DENSITY MEASUREMENT; ELECTRONS; EQUATIONS OF STATE; MATERIALS PROPERTIES; MOLECULES; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY;

EID: 66249125018     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9010845     Document Type: Article

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