A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Appalakondaiah, S ^a   Vaitheeswaran, G ^a   Lebegue S ^b  

^a UNIVERSITY OF HYDERABAD   (India)

^b UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLOGRAPHIC DIRECTIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; GENERALIZED GRADIENT APPROXIMATIONS; GROUND STATE PROPERTIES; QUASIPARTICLE BAND STRUCTURES; STATIC DIELECTRIC CONSTANTS; STRUCTURAL TRANSITIONS; VAN DER WAALS INTERACTIONS;

BOND STRENGTH (CHEMICAL); DENSITY FUNCTIONAL THEORY; ELASTIC CONSTANTS; ELECTROMAGNETIC WAVE ABSORPTION; ENERGY GAP; HYDROGEN BONDS; REFRACTIVE INDEX; VAN DER WAALS FORCES;

DISPERSIONS;

DRUG DERIVATIVE; METHANE; NITROALKANE; NITROMETHANE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; VIBRATION; ANALOGS AND DERIVATIVES;

METHANE; MOLECULAR STRUCTURE; NITROPARAFFINS; QUANTUM THEORY; VIBRATION;

EID: 84877958116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803479     Document Type: Article

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