Ab-initio studies of cyclic phosphazine systems (NPX2)n. A study of the structure and bonding in such systems and a search for model systems for the polymer

Polyhedron

Volumn 22, Issue 3, 2003, Pages 473-482

  Enlow, Mark ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

Ab initio methods; Cyclic phosphazines; Electron propagator methods; Electronic structures; Ionization energies; Vibrational frequencies

Indexed keywords

GEOMETRY; IONIZATION POTENTIAL; MOLECULAR ORBITALS; ORBITAL CALCULATIONS; POLARIZATION;

AB INITIO METHOD; AB INITIO MOLECULAR ORBITAL CALCULATION; AB INITIO STUDY; CYCLIC PHOSPHAZINE; ELECTRON PROPAGATOR METHOD; ELECTRON PROPAGATORS; ELECTRONIC.STRUCTURE; MODELLING SYSTEMS; PHOSPHAZINE COMPOUNDS; PROPAGATOR METHOD;

ELECTRONIC STRUCTURE;

AMMONIUM CHLORIDE; BROMINE; CHLORINE; FLUORINE; HYDROGEN; PHOSPHORUS DERIVATIVE; POLYMER;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; ENERGY; GEOMETRY; INFRARED SPECTROSCOPY; IONIZATION; VIBRATION;

EID: 0037318734     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0277-5387(02)01370-0     Document Type: Article

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