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- W2034005810 abstract "A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC), and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7eV of the ground state including two 3s Rydberg states. All excitations, except 2Ag1, are from the π system to the σσ* system. Of the 32 states characterized, 15 were multiconfigurational, including the ground Ag1 state, providing further evidence for the necessity of a multireference approach for p-benzyne. The vertical singlet-triplet splitting was also characterized using a two-state averaged approach. A CAS(2,2) calculation was shown to be inadequate due to interaction with the π orbitals." @default.
- W2034005810 created "2016-06-24" @default.
- W2034005810 creator A5037752946 @default.
- W2034005810 creator A5056769433 @default.
- W2034005810 creator A5063314829 @default.
- W2034005810 date "2008-07-24" @default.
- W2034005810 modified "2023-10-17" @default.
- W2034005810 title "An extended multireference study of the electronic states of <i>para</i>-benzyne" @default.
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