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Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry

✍ 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

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πŸ“œ SIMILAR VOLUMES


Optimization of molecular electronic str
✍ A. B. Kovrikov πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 302 KB

## Abstract A formalism is suggested of the so‐called 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

A study of molecular one-electron proper
✍ John D. Goddard; Imre G. Czizmadia πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 500 KB

## Abstract A number of molecular one‐electron 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