Electronic structures of the ground and excited states of Mo(CO)6

SAC-CI calculation and frozen orbital analysis

Hiroshi Morita, Hiromi Nakai, Hiroyuki Hanada, Hiroshi Nakatsuji

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)523-534
Number of pages12
JournalMolecular Physics
Volume92
Issue number3
Publication statusPublished - 1997 Oct 20
Externally publishedYes

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Excited states
Ground state
Electronic structure
electronic structure
Ligands
orbitals
ground state
symmetry
excitation
Electron correlations
ligands
Metals
Electrons
oscillator strengths
configuration interaction
hexacarbonylmolybdenum
metals
electrons

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 journalArticle

Morita, Hiroshi ; Nakai, Hiromi ; Hanada, Hiroyuki ; Nakatsuji, Hiroshi. / Electronic structures of the ground and excited states of Mo(CO)6 : SAC-CI calculation and frozen orbital analysis. In: Molecular Physics. 1997 ; Vol. 92, No. 3. pp. 523-534.
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