A non-emperical LCAO MO SCF investigation of the ground and core ionized states of tetrahedrane and cyclobutadiene
โ Scribed by D.T. Clark; A. Harrison
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 449 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
Ab initio LCAO MO ASCF binding energies and relaxation energies have been computed at the STO4.31G leve1 for linear and branched alkanes (up to Cg) and are compared with experimental data. The structural dependence of binding energies and relaxation energies is discussed, and it is concluded that bi
Large-scale Cl calculr~~~ons have been performed on the X '8, and A 'At neutral states of NH2 and on the core-hole states Gcomefrv oplrmnatron has been nrrlcd out for all the states studled, together with the computation of vlbratlorul frcqucncues. Rydbcrg states arrsm8 from the X '8, core c\crtatro