Ab initio calculations at the Hartree-Fock and second-order perturbation (MP2) levels were performed on diamond-like clusters with a single nitrogen substitutional impurity. The largest cluster consists of 71 atoms and 387 basis functions, and the MP2 calculations correlated ail I77 valence electron
Ab initio studies of substituted p-phenyleneterephthalates
✍ Scribed by Debbie Beard Saebø; Jing-Yue Yeh; Svein Saebø
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 456 KB
- Volume
- 376
- Category
- Article
- ISSN
- 0022-2860
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