Coupled-cluster calculations of the lowest 0-0 bands of the electronic excitation spectrum of naphthalene.

Abstract

Approximate singles and doubles coupled-cluster (CC2) calculations have been carried out for the 0-0 bands of the 1Ag→ 1B3u and 1Ag→ 1B2u transitions of naphthalene. The vertical excitation energies calculated for the 16 lowest excited singlet states have also been calculated using a sequence of large basis sets. The CC2 excitation energies extrapolated to… (More)
DOI: 10.1039/c3cp54421d

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@article{Fliegl2014CoupledclusterCO, title={Coupled-cluster calculations of the lowest 0-0 bands of the electronic excitation spectrum of naphthalene.}, author={Heike Fliegl and Dage Sundholm}, journal={Physical chemistry chemical physics : PCCP}, year={2014}, volume={16 21}, pages={9859-65} }