Clectron correlatton efiects on mner-valence lonizatlon and its satelhtes III water are studled by syxmetry\_ad3ptedcluster (SW and SAC Cl theoncs. The cluster approximation of electron seems co be adequate even for the shake-up (simultaneous lonnxion-excnation) process as it is ior ordinary excitat
Cluster expansion of the wavefunction. Outer- and inner-valence ionization spectra of CS2 and COS
โ Scribed by Hiroshi Nakatsuji
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 904 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
We report the lirst ab imtio molecular applications of our recenlly formulated linear respon.se theory in Ihe c~~uplcd-clus~~ rramework for calcula~ng mner and outer valence ionization potentials (IPs) The response model utilizes the coupled-cluslcr representation for Ihe ground smte q, and calculat
Ionizations and some lower singlet valence and Rydberg excitations of naphthalene are studied by the SAC/SAC CI method with 100 (44 n + 56 o) active MOs. A systematic assignment of the ionization spectra is given. In particular, assignments are given for the peaks in the 13-20 eV region. A large o-e
The high-resolution ( ~0.1 eV) inner valence photoelectron spectra of N2 and CO, with the binding energy in the 29-42 eV region are reported. For the first time, the effects of vibronic coupling are clearly resolved. Both spectra exhibit great complexity in structure. A preliminary assignment, based