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Valence Bond Calculations and Their Applications to Medium-Sized Conjugated Hydrocarbons

✍ Scribed by Y. Jiang; S. Li

Book ID
101931726
Publisher
John Wiley and Sons
Year
2010
Weight
25 KB
Volume
33
Category
Article
ISSN
0931-7597

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πŸ“œ SIMILAR VOLUMES

Molecular mechanics valence bond methods
Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons
✍ Michael J. Bearpark; Michael A. Robb; Fernando Bernardi; Massimo Olivucci πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 568 KB

The implementation of the Clifford-algebra unitary group approach (first discussed by Paldus) in the context of a Heisenberg Hamiltonian formulation of the VB problem is described. It is demonstrated that this technique leads to an efficient extension of the molecular mechanics valence bond (MM-VB)