Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold
✍ Scribed by Mark E. Casida; Kim C. Casida; Dennis R. Salahub
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 314 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
This work reports the first density-functional theory DFT treatment of excited-state potential energy surfaces exhibiting avoided crossings. Time-dependent Ž . DFT TD-DFT results, using a recently proposed asymptotically corrected local density approximation functional, are compared with multireference doubles configuration Ž .
1 interaction MRD-CI results for the A manifold of the CO stretching curves of planar 1 formaldehyde. TD-DFT is found to reproduce the qualitative features essential for understanding the spectroscopy of this manifold, specifically the strong mixing of the 1 Ž U . , with Rydberg transitions and the resultant avoided crossings.