Calculation of Some Low-Lying Electronic Excitations of Barium Monofluoride Using the Equation of Motion (EOM)-CC3 Method with an Effective Core Potential Approach
Barium monofluoride (BaF) is a polar molecule of interest in measurements of the electron electric dipole moment. For this purpose, efforts are underway to investigate this molecule embedded within cryogenic matrices, e.g., in solid Ne. For a theoretical understanding of the electronic structure of...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-09-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/18/4356 |
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