A molecular orbital study of the electronic structure of Li2O
โ Scribed by A. Hinchliffe; J.C. Dobson
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 296 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0301-0104
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The clatromc structure of the ground and excited states of tic Li; anion has been stud& using oplirnized CI wavefunctions The low-lying '"8 and 'C: (u" stale is of the Feshbach type and cxhibllr a near-degeneracy bclwan '2; (u'= 0) of Li, -6) or b2\_ In conlras~ wilh LI-IC H; system. we find a nch
The structures of isomers of protonated NzO in the ground state are determined by the ab initio MP2 gradient method with a 6-3 IG\* basis set. Calculations at the MP4SDQ16-3 I lG\*\* level predict that the 0-protonated NZO is the most stable isomer and is lower in energy by 7.1 kcahmol than the N-pr