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  • 1
    Electronic Resource
    Electronic Resource
    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
    Keywords: Counterpoise corrections ; Basis set superposition error ; Interaction energy decomposition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526288
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  • 2
    Electronic Resource
    Electronic Resource
    Analysis of the interaction energy in the Cu+-H2O and Cl−-H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections (1992)
    Springer
    Theoretical chemistry accounts 82 (1992), S. 165-187 
    Details
    ISSN: 1432-2234
    Keywords: Bimolecular interactions ; Basis set superposition error ; Counterpoise corrections ; Monte Carlo simulations ; Cu+-H2O ; Cl− ; H2O
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The interaction energyΔE of the systems Cu+-H2O and Cl−-H2O has been computed over a wide range of distances and orientations with the MINI-1 basis set in the SCF approximation. The interaction energy has been decomposed according to the Kitaura-Morokuma scheme, with and without counterpoise (CP) corrections to the basis set superposition error. The importance of this correction is analysed by its effect upon Monte Carlo calculations of the Cu+-water and Cl−-water systems, using two-body potentials without and with CP corrections. The effect of CP corrections on theΔE analysis is similar to that found in other systems of analogous composition (of the general type ion plus neutral ligands), but with significant differences in the details. The effect of the CP corrections to the interaction potential, and then on the results of the Monte Carlo simulations, is small for the Cu+ ion, but remarkable for the Cl− ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113250
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  • 3
    Electronic Resource
    Electronic Resource
    Counterpoise corrections to the interaction energy components in bimolecular complexes (1985)
    Springer
    Theoretical chemistry accounts 68 (1985), S. 271-283 
    Details
    ISSN: 1432-2234
    Keywords: Interaction energy decomposition ; Hydrogen bond ; Basis set superposition error ; Counterpoise corrections
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527535
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