Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters
✍ Scribed by Hans Ågren; Vincenzo Carravetta; Olav Vahtras; Lars G.M. Pettersson
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 588 KB
- Volume
- 222
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We outline a method for static exchange calculations of the photoabsorption spectra of large molecules and clusters, with particular attention to near-edge X-ray absorption tine structures. The static exchange matrices are determined directly from one-and two-electron integrals computed in the atomic orbital basis. Expensive storing and retrieving of integrals is thereby avoided and applications on large species possible. As a demonstration we calculate the discrete and continuum near-edge X-ray absorption spectra for molecules in the n-alkylnitrile sequence CH,( CH,),$N.