The electronic structure of the creutz-taube ion: A hartree-fock-slater study
β Scribed by May Jo Ondrechen; Donald E. Ellis; Mark A. Ratner
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 494 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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The fist-prinaples numcrad dlscretc varIaflona1 method was employed to study the electrontc structure olCuz, using the So appro\tm;ll~on for the exchange tntetactlon. Oneelectron eigenvahtes and ionization potentnls are given. Results are dacussed tn the framework of the appro\imatlons used, and com
The electronic structures of bi.rsdica!s are investigated by the unrestricted h'~trec-Fock (UHF) method and explained in terms of spin density wave (SDW) orbitals. The blrodiclii characters arc calculated by the USC of the occupation numbers of ?hl: natural orbit& in the SDW configuration. The resul
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