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  • 1
    Electronic Resource
    Electronic Resource
    On the computation of molecular electronic affinities (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 325-331 
    Details
    ISSN: 1432-2234
    Keywords: Electron affinity ; MBPT-MP2-CIPSI
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Using a multireferent MBPT method (CIPSI) the electronic affinity (EA) of F, CN and HCC is computed. Results show how UMP2 gives unbalanced truncation of the MP series, while ROMP2 has the correct (balanced) behaviour. The good agreement with the experimental EA found for some compounds is accidental and associated to an error compensation. The good agreement with the experimental data found for the ROMP2 and CIPSI EAs is analysed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529037
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