Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry
β Scribed by Akira Imamura; Yuuichi Orimoto; Yuriko Aoki
- Book ID
- 105887260
- Publisher
- Springer
- Year
- 1999
- Tongue
- English
- Weight
- 268 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A formalism is suggested of the soβcalled local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t
## Abstract A number of molecular oneβelectron progperties have been analyzed by partitioning their electronic components over energy localized molecular orbitals (LMO). The ammonia and ethane molecules, calculated in an Approximately double zeta qualtiy basis set, were considered. The partitioning