Theoretical study on the ground and excited states of the chromate anion CrO4 2-

Shinya Jitsuhiro, Hiromi Nakai, Masahiko Hada, Hiroshi Nakatsuji

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The symmetry adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) theories are applied to the calculations of the ground and excited states of the chromate ion CrO4 2-. Electron correlations are very large for this molecule and work to relax the charge polarization of the Cr-O bonds in the ground state. The experimental spectrum of CrO 4 2- is well reproduced by the present calculations, which is the first ab initio study of the excited states including electron correlations. All of the observed peaks are assigned to the dipole allowed transitions to the 1T2 excited states. Furthermore, many kinds of forbidden transitions are calculated in the lower energy region. Both allowed and forbidden transitions are characterized as the electron-transfer excitations from oxygen to metal. In comparison with the previous theoretical studies, the present SAC-CI results are in good agreement with experiment and give reliable assignments of the spectrum. We also compare the electronic structures and spectra of CrO4 2-, MoO4 2-, MnO4 -, RuO4, and OsO 4, which have been studied by the SAC and SAC-CI methods.

Original languageEnglish
Pages (from-to)1029-1036
Number of pages8
JournalThe Journal of chemical physics
Volume101
Issue number2
Publication statusPublished - 1994
Externally publishedYes

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Chromates
chromates
Electron transitions
Excited states
Ground state
Anions
Electron correlations
anions
ground state
symmetry
forbidden transitions
excitation
Crystal symmetry
Electronic structure
Metals
Ions
Polarization
Oxygen
Molecules
Electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical study on the ground and excited states of the chromate anion CrO4 2- . / Jitsuhiro, Shinya; Nakai, Hiromi; Hada, Masahiko; Nakatsuji, Hiroshi.

In: The Journal of chemical physics, Vol. 101, No. 2, 1994, p. 1029-1036.

Research output: Contribution to journalArticle

Jitsuhiro, Shinya ; Nakai, Hiromi ; Hada, Masahiko ; Nakatsuji, Hiroshi. / Theoretical study on the ground and excited states of the chromate anion CrO4 2- In: The Journal of chemical physics. 1994 ; Vol. 101, No. 2. pp. 1029-1036.
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