Electronic structure and bonding of the pentasulfur hexanitride (S5N6) molecule
β Scribed by Milan Trsic; Kim Wagstaff; William G. Laidlaw
- Publisher
- John Wiley and Sons
- Year
- 1982
- Tongue
- English
- Weight
- 417 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0020-7608
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β¦ Synopsis
Abstract
An ab initio version of the HartreeβFockβSlater method is applied to obtain molecular orbitals and eigenvalues for S~5~N~6~. The electronic structure, bonding, stability, and electronic spectrum are discussed.
π SIMILAR VOLUMES
## m Four-component relativistic and nonrelativistic molecular orbital calculations were performed for the covalent paramagnetic complex [ II(CN>,]~-, employing the selfconsistent discrete variational method, in the framework of density functional theory. Relativistic effects on the electronic str
In the present imestigation u e present all-electron ab initio Hartree-Fock (HF) calculations of the three low-lying electronic sr.nes '2. 'X+\_ and '11 resulting from rhe interaction between an yttrium atom in the 'D4d'5s2 term and a p&sdium atcJm in the 'S Id" term. The basis sets used xxers of do