Electronic structures of the ground and excited states of Mo(CO)6: SAC-CI calculation and frozen orbital analysis

Hiroshi Morita, H. Nakai, Hiroyuki 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
DOIs
Publication statusPublished - 1997 Oct 1

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Electronic structures of the ground and excited states of Mo(CO)6: SAC-CI calculation and frozen orbital analysis'. Together they form a unique fingerprint.

  • Cite this