Transferability of some properties of localized molecular orbitals
โ Scribed by Ede Kapuy; Cornelia Kozmutza; Raymond Daudel; Michael E. Stephens
- Publisher
- Springer
- Year
- 1979
- Tongue
- English
- Weight
- 486 KB
- Volume
- 53
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
By introducing the definition of the reciprocal basis vector, the unit operator can be established, allowing vectors and operators to be represented in matrix form, and the solution of equations can be reduced to a series of basis vector transformations. By using this method and discarding the const
The modified atomic orbital basis set determined for molecular orbital calculations on a given molecule is shown to be transferable to other molecules. This transferability is examined using the modified atomic orbital basis set determined for the carbon atom in methane for calculations on ethane, p
The method of PRDDO is employed to calculate the optimized geometry, energy of formation, ionization potential, bond orders, and localized molecular orbitals for Buckminsterfullerene (C,,).