Ab initio study of absorption and emission spectra of PM567

• Published in: Chemical physics letters Vol. 374; no. 3; pp. 206 - 214
• Main Authors: Acebal, P., Blaya, S., Carretero, L.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 11-06-2003; Elsevier Science
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Hartree-Fock calculations; Stokes shift; Organic dye; Frontier orbital; Molecular structure; Bond angle; Visible spectra; Theoretical study; Organic boron compounds; Bond lengths; Electron correlations; Emission spectra; Ab initio calculations; Nitrogen boron heterocycle; Absorption spectra; Moller Plesset partition; SD CI method
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/S0009-2614(03)00665-1

The visible-light absorption and emission excitation energies of PM567 dye have been studied with different ab initio methods (TDHF, CIS, MP2, MP3 and CISD). The results show that its visible-light spectra are mainly due to a transition between the HOMO to the LUMO, with the CISD size consistency corrections values being the most accurate respect to the experimental data. In order to minimize the computational cost of the highly correlated methods, the range of orbital energies that must be included in correlation correction to carry out a complete description of each method was also studied. This range was fixed to 34 eV for the occupied and virtual orbital energies in the case of MP3 and CISD methods.