Electron correlation and the nature of the sextuple bond in the dimolybdenum molecule
โ Scribed by P.M Atha; I.H. Hillier; M.F. Guest
- Book ID
- 107732371
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 312 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
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
Large-scale hlC SW and esternally contracted CI calculations have been performed to determine the metal-l&and distance in fcrroccne. With a basis set of 174 contracted functions, A CJ espansion of more than a million configurations, and a correction for relativistic effects, the computed distance is