✦ LIBER ✦

The transferability of the dynamic correlation energy in conjugated molecules

✍ Scribed by Renato Colle; Alessandro Curioni

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 439 KB
Volume: 221
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00289-4

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✦ Synopsis

The dynamic correlation energy of the ground state of organic conjugated molecules -calculated using the Colle-Salvetti functional -has been decomposed into fragment contributions obtained by integrating the functional inside separate fragment volumes defined as proposed by Bader. It is shown that these contributions, properly renormalized, can be utilized for predicting in a satisfactory way the total correlation energy of oligomers obtained through the condensation of pyrrcle and metbane molecules.

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