Ab $itio mol&xhr orbital calqdations predict an planar geometry for the ground state ofAIa3. l work done during SPS's leave .at Word.
Ground electronic state and geometry of SF3
โ Scribed by S.P. So
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 254 KB
- Volume
- 90
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Ab imtm LCAO hf0 SCI-calculations ~\lth DZ + 3d(S) base iunctmns show timt tlw sulphur trdluor~de radml ts :! ,313 nar n-mdml fwing a '8, ground smtc. L&x CIF,, 11 has an umbrcU~-structurc Howcwr. it bccomcs Y-sluped m 11s first 'At nated state which Ins been calculated to he only =?.-I eV dbow the 'B1 ground sltuc
๐ SIMILAR VOLUMES
The electronic ground state of Ne~" is studied by multireference conf'lguration interaction calculations. This includes the compotation of potential energy surfaces for Cยฎv and C,v geometries and potential energy curves for the diatomic ion Ne~" (2Z~+). In contrast to the situation for He~" and Ar~,