A coupled-cluster analysis of the photoelectron spectrum of FeCl 3 -

John D. Watts, Michel Dupuis

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Coupled-cluster calculations including effects of connected triple excitations have been performed on the ground state of FeCl3 - and several electronic states of FeCl3. The vertical electron detachment energies closely correspond to the band energies of the photoelectron spectrum recently obtained by Yang et al. [Yang et al. J. chem. Phys., 119, 8311 (2003).], and thus provide a possible assignment of the spectrum.

Original languageEnglish
Pages (from-to)2223-2227
Number of pages5
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
Publication statusPublished - Aug 10 2005

Fingerprint

cluster analysis
Cluster analysis
Electronic states
Photoelectrons
Band structure
Ground state
Cluster Analysis
photoelectrons
Electrons
detachment
energy bands
ground state
electronics
excitation
electrons
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A coupled-cluster analysis of the photoelectron spectrum of FeCl 3 - . / Watts, John D.; Dupuis, Michel.

In: Molecular Physics, Vol. 103, No. 15-16, 10.08.2005, p. 2223-2227.

Research output: Contribution to journalArticle

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