A non-empirical LCAO MO SCF investigation of electronic relaxations accompanying core ionizations in the series X2 and HX (X = F, Cl and Br)

A non-empirical LCAO MO SCF investigatio

A non-empirical LCAO MO SCF investigation of electronic relaxation accompanying core ionization in a series of saturated alkanes

✍ David T. Clark; Benjamin J. Cromarty 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 371 KB

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