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  • Artikel: DFG Deutsche Nationallizenzen  (3)
  • Counterpoise corrections  (2)
  • Hydrogen bond  (2)
  • 1
    Digitale Medien
    Digitale Medien
    Counterpoise corrections to the evaluation of the bimolecular interaction energy components (1986)
    Springer
    Theoretical chemistry accounts 69 (1986), S. 11-22 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Counterpoise corrections ; Basis set superposition error ; Interaction energy decomposition
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Counterpoise corrections to the coupling terms of the bimolecular interaction energy decomposition are introduced and examined on a set of electron donor-acceptor dimers X·BH3 (X=H2O, NH3, PH3, LiH, CO). The interaction energy decomposition of Kitaura and Morokuma, and the decoupling of E MIXsuggested by Nagase Fueno, Yamabe and Kitaura have been employed. Counterpoise corrections have numerical influence on two terms only of the NFYK decoupling. This decoupling gives useful additional information on the nature of the chemical interaction when applied to STO-3G minimal basis set wavefunctions, but fails when applied the 4-31G wavefunctions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00526288
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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  • 2
    Digitale Medien
    Digitale Medien
    Counterpoise corrections to the interaction energy components in bimolecular complexes (1985)
    Springer
    Theoretical chemistry accounts 68 (1985), S. 271-283 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Interaction energy decomposition ; Hydrogen bond ; Basis set superposition error ; Counterpoise corrections
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A new definition of counterpoise corrections (CP) to the components of ΔE evaluated with the Kitaura and Morokuma method is presented and tested on the (H2O)2 and (NH3·HF) molecular systems with two different basis sets. The CP corrections are further decomposed into subsystems contributions, facilitating their interpretation and the elaboration of computationally simplified procedures.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00527535
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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  • 3
    Digitale Medien
    Digitale Medien
    Molecular interactions in a homogeneous electric field: the (HF)2 complex (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 167-187 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Hydrogen bond ; External electric field ; BSSE corrections ; Environmental effects
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary The interaction energy of two HF molecules, subjected to a static external field, is analyzed. The analysis aims at the elaboration of simple expressions able to reproduce environmental and substitution effects on noncovalent molecular interactions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01374586
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    Artikel (Nationallizenzen)
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