A theoretical study of the mechanism and kinetics of F+N3 reactions

ChemPhysChem

Volumn 7, Issue 8, 2006, Pages 1786-1794

  Ma, Haitao ^a,c   Liu, Xiaojun ^a   Bian, Wensheng ^a   Meng, Lingpeng ^b   Zheng, Shijun ^b  

^a INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^b HEBEI NORMAL UNIVERSITY   (China)

^c UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Ab initio calculations; Minimum energy crossing point; Potential energy surfaces; Rate constants; Reaction mechanisms

Indexed keywords

CALCULATIONS; HYDROGEN BONDS; LARGE SCALE SYSTEMS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

AB INITIO CALCULATIONS; CANONICAL VARIATIONAL TRANSITIONS; COMPLETE ACTIVE SPACE SELF CONSISTENT FIELDS; MINIMUM ENERGY; MULTI REFERENCE CONFIGURATION INTERACTIONS; REACTION MECHANISM; SINGLET AND TRIPLET STATE; SPIN-ORBIT COUPLING EFFECTS;

RATE CONSTANTS;

EID: 33748199510     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200600183     Document Type: Article

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