The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters
Publication type: Journal Article
Publication date: 2001-03-15
scimago Q1
wos Q2
SJR: 0.819
CiteScore: 5.3
Impact factor: 3.1
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
Ab initio calculations are performed for the X̃ 2E1″ and à 2A2″ states of the cyclopentadienyl radical. An important goal of these calculations is to guide the analysis of the experimentally observed à 2A2″– X̃ 2E1″ electronic spectrum. Vibrational frequencies for both the X̃ and à state are reported. Large changes in frequency between the states for out-of-plane vibrations are found, leading to the expectation that overtones of these modes will appear strongly in the spectrum. Additionally, spectroscopically obtainable parameters describing the Jahn–Teller effect are calculated for the X̃ state. Using all this information the X̃−à electronic spectrum is predicted for both C5H5 and C5D5.
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Applegate B. E., Miller T. A., Barckholtz T. A. The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters // Journal of Chemical Physics. 2001. Vol. 114. No. 11. pp. 4855-4868.
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Applegate B. E., Miller T. A., Barckholtz T. A. The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters // Journal of Chemical Physics. 2001. Vol. 114. No. 11. pp. 4855-4868.
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TY - JOUR
DO - 10.1063/1.1348275
UR - https://doi.org/10.1063/1.1348275
TI - The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters
T2 - Journal of Chemical Physics
AU - Applegate, Brian E.
AU - Miller, Terry A
AU - Barckholtz, Timothy A.
PY - 2001
DA - 2001/03/15
PB - AIP Publishing
SP - 4855-4868
IS - 11
VL - 114
SN - 0021-9606
SN - 1089-7690
ER -
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BibTex (up to 50 authors)
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@article{2001_Applegate,
author = {Brian E. Applegate and Terry A Miller and Timothy A. Barckholtz},
title = {The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters},
journal = {Journal of Chemical Physics},
year = {2001},
volume = {114},
publisher = {AIP Publishing},
month = {mar},
url = {https://doi.org/10.1063/1.1348275},
number = {11},
pages = {4855--4868},
doi = {10.1063/1.1348275}
}
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MLA
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Applegate, Brian E., et al. “The Jahn–Teller and related effects in the cyclopentadienyl radical. I. The ab initio calculation of spectroscopically observable parameters.” Journal of Chemical Physics, vol. 114, no. 11, Mar. 2001, pp. 4855-4868. https://doi.org/10.1063/1.1348275.