Publications by authors named "Christina Annas"
J Phys Chem A
September 2024
Article Synopsis
- The study focuses on diradical benzyne isomers as models to test electronic structure methods for their ability to capture static and dynamic correlation.
- Researchers employ advanced multireference methods, such as MC-SCF and MR-AQCC, to analyze the electronic structure and singlet-triplet splittings of these isomers.
- Findings reveal that different types of coupling (through-space vs. through-bond) significantly influence the energy gaps and geometrical properties among the benzyne isomers, aligning well with experimental data.
