Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 131, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3271347
Keywords
ab initio calculations; coupled cluster calculations; density functional theory; excited states; luminescence; organic compounds; perturbation theory; SCF calculations; visible spectra
Funding
- EU [GA 201729]
- Deutsche Forschungsgemeinschaft (DFG)
- Ministry of Science, Research and the Arts of Baden-Wurttemberg [Az: 7713.14-300]
Ask authors/readers for more resources
The gas-phase and in-solvent absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene are studied theoretically in the visible spectral region with the complete active space self-consistent field method, the complete active space second order perturbation theory method, and the resolution-of-identity second order perturbative corrected coupled cluster doubles (RICC2) method, with basis sets up to augmented polarized triple-zeta quality. The time-dependent density functional theory (TDDFT) formalism is also used employing a series of functionals. The nature of the excited states is discussed. With respect to literature theoretical values of the absorption and emission wavelengths of these three molecules, substantial improvements are achieved and comparison with experiment is favorable. Moreover, theoretical absorption and emission spectra of 1,6-dithiapyrene are presented for the first time. It is also exhibited that in most cases, a TDDFT treatment with hybrid functionals combined with a modest basis set (6-31G(*)) appears to be capable of providing reliable estimates for absorption and emission in all three molecules with relatively low computational cost. Furthermore, the RICC2 method (standalone or in conjunction with TDDFT) provides a satisfactory ab initio alternative, providing a good compromise between accuracy and computational effort.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available