Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes

Duncan Beckham, Shanee Conran, K.M. Lapere, Marcus Kettner, Allan Mckinley, Duncan Wild

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

© 2014 Elsevier B.V. All rights reserved. Anion photoelectron spectra are presented for the halide-acetylene complexes, X--C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV, respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear C∞v and T-shaped C2v geometry, with the T-shaped geometry stationary point predicted to be the global minimum. The form of the photoelectron spectrum is determined via prediction of the Franck-Condon factors linking the anion and neutral states.
Original languageEnglish
Pages (from-to)241-246
Number of pages6
JournalChemical Physics Letters
Volume619
DOIs
Publication statusPublished - 5 Jan 2015

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Acetylene
Photoelectron spectroscopy
Photoelectrons
acetylene
Dimers
halides
Anions
photoelectrons
dimers
photoelectron spectroscopy
anions
Halogens
Geometry
geometry
Binding energy
halogens
binding energy
Electrons
predictions
electrons

Cite this

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title = "Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes",
abstract = "{\circledC} 2014 Elsevier B.V. All rights reserved. Anion photoelectron spectra are presented for the halide-acetylene complexes, X--C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV, respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear C∞v and T-shaped C2v geometry, with the T-shaped geometry stationary point predicted to be the global minimum. The form of the photoelectron spectrum is determined via prediction of the Franck-Condon factors linking the anion and neutral states.",
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Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes. / Beckham, Duncan; Conran, Shanee; Lapere, K.M.; Kettner, Marcus; Mckinley, Allan; Wild, Duncan.

In: Chemical Physics Letters, Vol. 619, 05.01.2015, p. 241-246.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Anion photoelectron spectroscopy and high level ab initio calculations of the halide-acetylene dimer complexes

AU - Beckham, Duncan

AU - Conran, Shanee

AU - Lapere, K.M.

AU - Kettner, Marcus

AU - Mckinley, Allan

AU - Wild, Duncan

PY - 2015/1/5

Y1 - 2015/1/5

N2 - © 2014 Elsevier B.V. All rights reserved. Anion photoelectron spectra are presented for the halide-acetylene complexes, X--C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV, respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear C∞v and T-shaped C2v geometry, with the T-shaped geometry stationary point predicted to be the global minimum. The form of the photoelectron spectrum is determined via prediction of the Franck-Condon factors linking the anion and neutral states.

AB - © 2014 Elsevier B.V. All rights reserved. Anion photoelectron spectra are presented for the halide-acetylene complexes, X--C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV, respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear C∞v and T-shaped C2v geometry, with the T-shaped geometry stationary point predicted to be the global minimum. The form of the photoelectron spectrum is determined via prediction of the Franck-Condon factors linking the anion and neutral states.

U2 - 10.1016/j.cplett.2014.11.058

DO - 10.1016/j.cplett.2014.11.058

M3 - Article

VL - 619

SP - 241

EP - 246

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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