MP2 correlation effects upon the electronic and vibrational properties of polyyne

Tina D. Poulsen, Kurt V. Mikkelsen, Joseph G. Fripiat, Denis Jacquemin, Benoît Champagne

Research output: Contribution to journalArticlepeer-review

Abstract

The influence of including electron correlation on structural and electronic properties for a prototype infinite π-conjugated system was studied using the MP2 scheme. The equilibrium geometry, the energy band gap, force constants, and vibrational frequencies were successfully taken into account. Further, it was shown that electron correlation corrections at the MP2 level have a large impact on these properties.

Original languageEnglish
Pages (from-to)5917-5922
Number of pages6
JournalThe Journal of chemical physics
Volume114
Issue number13
DOIs
Publication statusPublished - 1 Apr 2001

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