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Étude Théorique des Molécules Conjugées I. Description d'une méthode SCF-LCAO semi-empirique

✍ Scribed by G. Leroy

Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
515 KB
Volume
73
Category
Article
ISSN
0037-9646

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📜 SIMILAR VOLUMES

Étude Théorique de Molécules Conjuguées.
Étude Théorique de Molécules Conjuguées. III. Les fondements théoriques des procédés de Pariser et Parr
✍ G. Leroy 📂 Article 📅 2010 🏛 Wiley (John Wiley & Sons) ⚖ 710 KB

The nature of the Pariser and Parr ''atomic orbitals" in their non empirical and semiempirical procedures is briefly discussed. It appears that the Pari ser and Parr approximations are generally valid if the overlap matrix can be calculated using Slater atomic orbitals and if the Mulliken approxima