A note on the orbital energy-splitting of closed-shell systems in the DODS scheme

✍ Scribed by J. Ladik; P. Otto

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 427 KB
• Volume: 31
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(75)80063-7

✦ Synopsis

investigating the lowering of the totd energy and the orbital energy-splittings of electrons with spine LT and p, respectively, in the DODS scheme, ab initio calculations have been performed for the formaldehyde molecule. The results obtairicd by changing the C=O distance and the orbital exponents of the C and 0 atoms indiute that the decrease of the electron density in the GO bond region causes larger orbital energy-splittings and iowcring of the energy.

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