First principles study on the structure and electronic properties of 2-nitrimino-1 -nitroimidazolidine

International Journal of Quantum Chemistry

Volumn 109, Issue 4, 2009, Pages 720-725

  Zhang, Hong ^a   Xu, Lian Jun ^a   Zhang, Fu Chun ^b   Cheng, Xin Lu ^a   An, Guang Wen ^a  

^a SICHUAN UNIVERSITY   (China)

^b UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

2 nitrirnrno l nitroimidazolidine; Band gap; Electronic structure; Hydrogen bond

Indexed keywords

2-NITRIRNRNO-L- NITROIMIDAZOLIDINE; BAND ENERGIES; BAND GAP; BOND DISSOCIATION ENERGIES; DENSITY-FUNCTIONAL METHODS; FIRST-PRINCIPLES STUDIES; IMPACT SENSITIVITIES; LOCAL DENSITIES; PROJECTED DENSITY OF STATE; SINGLE MOLECULES;

BINDING SITES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; HYDROGEN; HYDROGEN BONDS;

CRYSTAL STRUCTURE;

EID: 62449167680     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21866     Document Type: Article

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