Ontology highlight
ABSTRACT:
SUBMITTER: Sutton C
PROVIDER: S-EPMC6205815 | biostudies-literature | 2018 Jul
REPOSITORIES: biostudies-literature
The journal of physical chemistry letters 20180706 14
The 2<sup>1</sup>A<sub>g</sub> and 1<sup>1</sup>B<sub>u</sub> excited states of two prototypical π-conjugated compounds, polyacetylene and polydiacetylene, are investigated with the recently developed particle-particle random phase approximation (pp-RPA) method combined with the B3LYP functional. The polymer-limit transition energies are estimated as 1.38 and 1.72 eV for the 2<sup>1</sup>A<sub>g</sub> and 1<sup>1</sup>B<sub>u</sub> states, respectively, from an extrapolation of the computed exci ...[more]