The nitrogen molecule is one of the simplest and best known examples wilere Koopmans'theorem not only fails in predicting accurate values for tbs. vertical ionization potentials but even yields tl,,! wrong sequence of the two lowest ionizations. In this paper a perturbation treatment we had presente
A simple explanation of the breakdown of koopmans' theorem for F2 and N2
β Scribed by L.S. Cederbaum
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 196 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Spectroscopic constants and dissociation energies for the ground states of N2, O2 and F2 determined at the CAS SCF MRCI correlation level are in excellent agreement with experiment when very large primitive valence and polarization one-particle Gaussian basis sets are employed. The dissociation ener
## Abstract The decomposition of ^15^N~3~F at β20Β°C leads to __cis__β and __trans__β^15^N~2~F~2~. The corresponding ^19^F NMR spectra were analysed as [AX]~2~ systems. ^19^F, ^15^N and ^14^N NMR spectra were simulated using the novel PC program systems DSYMPCD, DCYMPCD and WINβDAISY running under W