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Søren Vrønning Hoffmann

The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations

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The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations. / Palmer, Michael H.; Camp, Philip J.; Hoffmann, Søren Vrønning; Jones, Nykola C.; Head, Ashley R.; Lichtenberger, Dennis L.

I: Journal of Chemical Physics, Bind 136, 2012, s. 094310.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

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@article{ff4b193c5ee744588035fd804b881f68,
title = "The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations",
abstract = "The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2,4-triazoles, the first ionization energy bands show complex vibrational structure on the low-energy edges of otherwise unstructured bands. Detailed analysis of these bands confirms the presence of three ionized states. The 6–7 eV VUV spectral region shows an unusual absorption plateau, which is interpreted in terms of the near degeneracy of the first two ionization energies, leading to a pseudo Jahn-Teller effect. The “fingerprint” of the ionization spectrum yields band origins for several Rydberg states. The configuration interaction study shows that although the equilibrium structure for the first cation is effectively planar, the second cation shows significant twisting of the ring system. Some calculated singlet electronic states also show skeletal twisting in which the ring C–H is substantially out of plane.",
author = "Palmer, {Michael H.} and Camp, {Philip J.} and Hoffmann, {S{\o}ren Vr{\o}nning} and Jones, {Nykola C.} and Head, {Ashley R.} and Lichtenberger, {Dennis L.}",
year = "2012",
doi = "10.1063/1.3692164",
language = "English",
volume = "136",
pages = "094310",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",

}

RIS

TY - JOUR

T1 - The electronic states of 1,2,4-triazoles: A study of 1H- and1-methyl-1,2,4-triazole by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy and a comparison with ab initio configuration interaction computations

AU - Palmer, Michael H.

AU - Camp, Philip J.

AU - Hoffmann, Søren Vrønning

AU - Jones, Nykola C.

AU - Head, Ashley R.

AU - Lichtenberger, Dennis L.

PY - 2012

Y1 - 2012

N2 - The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2,4-triazoles, the first ionization energy bands show complex vibrational structure on the low-energy edges of otherwise unstructured bands. Detailed analysis of these bands confirms the presence of three ionized states. The 6–7 eV VUV spectral region shows an unusual absorption plateau, which is interpreted in terms of the near degeneracy of the first two ionization energies, leading to a pseudo Jahn-Teller effect. The “fingerprint” of the ionization spectrum yields band origins for several Rydberg states. The configuration interaction study shows that although the equilibrium structure for the first cation is effectively planar, the second cation shows significant twisting of the ring system. Some calculated singlet electronic states also show skeletal twisting in which the ring C–H is substantially out of plane.

AB - The first vacuum ultraviolet absorption spectrum of a 1,2,4-triazole has been obtained and analyzed in detail, with assistance from both an enhanced UV photoelectron spectroscopic study and ab initio multi-reference multi-root configuration interaction procedures. For both 1H- and 1-methyl-1,2,4-triazoles, the first ionization energy bands show complex vibrational structure on the low-energy edges of otherwise unstructured bands. Detailed analysis of these bands confirms the presence of three ionized states. The 6–7 eV VUV spectral region shows an unusual absorption plateau, which is interpreted in terms of the near degeneracy of the first two ionization energies, leading to a pseudo Jahn-Teller effect. The “fingerprint” of the ionization spectrum yields band origins for several Rydberg states. The configuration interaction study shows that although the equilibrium structure for the first cation is effectively planar, the second cation shows significant twisting of the ring system. Some calculated singlet electronic states also show skeletal twisting in which the ring C–H is substantially out of plane.

U2 - 10.1063/1.3692164

DO - 10.1063/1.3692164

M3 - Journal article

C2 - 22401443

VL - 136

SP - 094310

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

ER -