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 language | English |
|---|---|
| Pages (from-to) | 2223-2227 |
| Number of pages | 5 |
| Journal | Molecular Physics |
| Volume | 103 |
| Issue number | 15-16 |
| DOIs | |
| Publication status | Published - Aug 10 2005 |
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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 journal › Article
}
TY - JOUR
T1 - A coupled-cluster analysis of the photoelectron spectrum of FeCl 3 -
AU - Watts, John D.
AU - Dupuis, Michel
PY - 2005/8/10
Y1 - 2005/8/10
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=27844434328&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=27844434328&partnerID=8YFLogxK
U2 - 10.1080/00268970500084117
DO - 10.1080/00268970500084117
M3 - Article
AN - SCOPUS:27844434328
VL - 103
SP - 2223
EP - 2227
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 15-16
ER -