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Single orbital relaxation accompanying core ionization
- Source :
- Chemical Physics Letters. 51:356-359
- Publication Year :
- 1977
- Publisher :
- Elsevier BV, 1977.
-
Abstract
- Individual orbital contributions to the total relaxation energies accompanying core ionizations in carbon monoxide have been computed within the ΔSCF formalism. The magnitude and sign of the contributions are shown to depend quite markedly on the localization and bonding characteristics of the orbitals concerned and vary quite significantly with bond length.
Details
- ISSN :
- 00092614
- Volume :
- 51
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........5c5f12fe2a34bbade59df0bf20b2bb6a