Ab initio CASSCF and DFT investigations of (H2O)2+ and (H2S)2+: Hemi-bonded vs proton-transferred structure

Journal of Physical Chemistry A

Volumn 106, Issue 48, 2002, Pages 11815-11821

  Ghanty, Tapan K ^a   Ghosh, Swapan K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD; DENSITY FUNCTIONAL THEORY; DISSOCIATION ENERGY; ELECTRON CORRELATION EFFECT; ELECTRON DENSITY DISTRIBUTION; HARTREE-FOCK EXCHANGE; LOCAL DENSITY APPROXIMATION; MOLECULAR REARRANGEMENTS; MULTICONFIGURATIONAL QUASI-DEGENERATE PERTURBATION THEORY; PROTON TRANSFER;

ATOMS; CALCULATIONS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULES; PROBABILITY DENSITY FUNCTION;

ISOMERS;

EID: 0037028275     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0264275     Document Type: Article

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