ISSN:
1432-2234
Schlagwort(e):
Electron affinity
;
MBPT-MP2-CIPSI
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00529037
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