Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866909228747194368 |
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| author | Gałyńska, Marta Tecmer, Paweł Bogusławski, Katharina |
| author_facet | Gałyńska, Marta Tecmer, Paweł Bogusławski, Katharina |
| contents | We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We assess the accuracy of EA-EOM-pCCD for a representative data set of organic molecules for which experimental data is available, as well as the electron attachment process in uranyl dichloride. EA-EOM-pCCD provides more reliable energies for the LUMO than its ionization potential EOM counterpart for the HOMO. The advantage of EA-EOM-pCCD is demonstrated for rylene and rylene diimide units of different chain lengths, where the differences between theoretical and experimental EAs approach chemical accuracy. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_14716 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories Gałyńska, Marta Tecmer, Paweł Bogusławski, Katharina Chemical Physics We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We assess the accuracy of EA-EOM-pCCD for a representative data set of organic molecules for which experimental data is available, as well as the electron attachment process in uranyl dichloride. EA-EOM-pCCD provides more reliable energies for the LUMO than its ionization potential EOM counterpart for the HOMO. The advantage of EA-EOM-pCCD is demonstrated for rylene and rylene diimide units of different chain lengths, where the differences between theoretical and experimental EAs approach chemical accuracy. |
| title | Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2406.14716 |