A graphics approach to the determination of charge in molecular fragments
โ Scribed by A.N. Barrett
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 135 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0263-7855
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The partitioning of the geometric space of a molecule rather thanthe function space of the orbital basis set, as the starting point for the definition of effective atomic charges is Investigated. Numbers obtained for some simple diatonic molecules using lpotentialV and 'force' criteria are reported
We have already proposed a convenient method to estimate the magnitude of the Peierls ลฝ . instability in finite one-and two-dimensional 1D and 2D polyenes from the viewpoint w ลฝ .x of orbital symmetry J. Chem. Phys., 103, 9726 1995 . This treatment is applied to a model system for charge-transfer co