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

✍ Scribed by David T. Clark; Benjamin J. Cromarty

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 371 KB
• Volume: 49
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80459-4

✦ Synopsis

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 binding enegy shifts in these alkanes (compared with methane) arise mainly from relaxation energy changes.