On the accuracy of density functional theory for ion-molecule clusters. A study of PLn+ clusters of the first and second row hydrides

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 1032-1048

  Lopez, Xabier ^a   Ugalde, Jesus M ^a   Sarasola, Cecilia ^a   Cossio, Fernando P ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

Bader analysis; DFT; G2; Ion molecule complexes; Phosphorus

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; CHEMICAL BONDS; CORRELATION THEORY; MOLECULES; PHOSPHORUS COMPOUNDS; PROBABILITY DENSITY FUNCTION;

AB INITIO MOLECULAR ORBITAL THEORY; DENSITY FUNCTIONAL THEORY; DISSOCIATION ENERGIES; ELECTRON DENSITY; ION MOLECULE BONDS; LOCAL SPIN DENSITY APPROXIMATION; MOLLER-PLESSET THEORY; PHOSPHORUS LIGAND DISTANCES; TRIPLET SINGLET GAPS;

MOLECULAR DYNAMICS;

EID: 0030165431     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-116     Document Type: Article

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