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

John D. Watts; Michel Dupuis

doi:10.1080/00268970500084117

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

John D. Watts, Michel Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	2223-2227
Number of pages	5
Journal	Molecular Physics
Volume	103
Issue number	15-16
DOIs	https://doi.org/10.1080/00268970500084117
Publication status	Published - Aug 10 2005

Fingerprint

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

Cite this

Watts, J. D., & Dupuis, M. (2005). A coupled-cluster analysis of the photoelectron spectrum of FeCl ₃^-. Molecular Physics, 103(15-16), 2223-2227. https://doi.org/10.1080/00268970500084117

@article{98e493ccfe724ffdb523da9075fa6c6c,

title = "A coupled-cluster analysis of the photoelectron spectrum of FeCl 3-",

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.",

author = "Watts, {John D.} and Michel Dupuis",

year = "2005",

month = aug

day = "10",

doi = "10.1080/00268970500084117",

language = "English",

volume = "103",

pages = "2223--2227",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "15-16",

}

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 -

Access to Document

10.1080/00268970500084117