A theoretical study of the NiO2 species

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 6868-6873

  Deng, Ke ^a,b   Yang, Jinlong ^a   Zhu, Qingshi ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GRADIENT METHODS; ISOMERS; NEGATIVE IONS; POLARIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION; LOCAL SPIN DENSITY APPROXIMATION; NITROGEN DIOXIDE; PHOTOELECTRONIC SPECTRUM; SOFTWARE PACKAGE DMOL;

NITRIDES;

EID: 0038637893     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1559917     Document Type: Article

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