A comparative study of the energetics, structures, mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 1072-1077

  Rao, V Sreedhara ^a   Vijay, Amrendra ^a   Chandra, A K ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

Bond orders; Elliptic path; Intra molecular bond rearrangement; Migration of li+; Potential energy surfaces

Indexed keywords

ATOMS; CHEMICAL BONDS; CYANIDES; ELECTRON ENERGY LEVELS; ELECTRONS; HYDROGEN; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULES; POLARIZATION;

AB INITIO THEORY; ELECTRON CORRELATION; HYDROGEN CYANIDE; INTRAMOLECULAR BOND; ISOMERS; MOLECULAR ORBITALS; POTENTIAL ENERGY SURFACES;

ISOMERIZATION;

EID: 0030172085     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-120     Document Type: Article

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