Abstract
The symmetry adapted cluster (SAC) and symmetry adapted cluster-configuration interaction (SAC-CI) many body theories have been applied to calculate ground- and excited-state energies, and oscillator strengths of Mo(CO)6. The experimental spectrum of Mo(CO)6 is well reproduced by the present study, which is the first ab initio study of the excited states including electron correlations. The lower excited states are characterized as the metal-to-ligand chargetransfer (MLCT), ligand field transition (LFT) and Rydberg excitations. The LFT states are calculated to be much higher than the experimentally expected values. A new assignment based on the present calculations is proposed. The frozen orbital analysis (FZOA) method is applied to rationalize clearly the physical basis of the ordering of the excited states. This analysis is shown to be useful for understanding the excitation levels.
| Original language | English |
|---|---|
| Pages (from-to) | 523-534 |
| Number of pages | 12 |
| Journal | Molecular Physics |
| Volume | 92 |
| Issue number | 3 |
| Publication status | Published - 1997 Oct 20 |
| Externally published | Yes |
Fingerprint
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Electronic structures of the ground and excited states of Mo(CO)6 : SAC-CI calculation and frozen orbital analysis. / Morita, Hiroshi; Nakai, Hiromi; Hanada, Hiroyuki; Nakatsuji, Hiroshi.
In: Molecular Physics, Vol. 92, No. 3, 20.10.1997, p. 523-534.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electronic structures of the ground and excited states of Mo(CO)6
T2 - SAC-CI calculation and frozen orbital analysis
AU - Morita, Hiroshi
AU - Nakai, Hiromi
AU - Hanada, Hiroyuki
AU - Nakatsuji, Hiroshi
PY - 1997/10/20
Y1 - 1997/10/20
N2 - The symmetry adapted cluster (SAC) and symmetry adapted cluster-configuration interaction (SAC-CI) many body theories have been applied to calculate ground- and excited-state energies, and oscillator strengths of Mo(CO)6. The experimental spectrum of Mo(CO)6 is well reproduced by the present study, which is the first ab initio study of the excited states including electron correlations. The lower excited states are characterized as the metal-to-ligand chargetransfer (MLCT), ligand field transition (LFT) and Rydberg excitations. The LFT states are calculated to be much higher than the experimentally expected values. A new assignment based on the present calculations is proposed. The frozen orbital analysis (FZOA) method is applied to rationalize clearly the physical basis of the ordering of the excited states. This analysis is shown to be useful for understanding the excitation levels.
AB - The symmetry adapted cluster (SAC) and symmetry adapted cluster-configuration interaction (SAC-CI) many body theories have been applied to calculate ground- and excited-state energies, and oscillator strengths of Mo(CO)6. The experimental spectrum of Mo(CO)6 is well reproduced by the present study, which is the first ab initio study of the excited states including electron correlations. The lower excited states are characterized as the metal-to-ligand chargetransfer (MLCT), ligand field transition (LFT) and Rydberg excitations. The LFT states are calculated to be much higher than the experimentally expected values. A new assignment based on the present calculations is proposed. The frozen orbital analysis (FZOA) method is applied to rationalize clearly the physical basis of the ordering of the excited states. This analysis is shown to be useful for understanding the excitation levels.
UR - http://www.scopus.com/inward/record.url?scp=0008737456&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0008737456&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0008737456
VL - 92
SP - 523
EP - 534
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 3
ER -