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Vibrations of the low energy states of toluene (1 A 1 and 1 B 2) and the toluene cation (2 B 1)
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10.1063/1.4796204
/content/aip/journal/jcp/138/13/10.1063/1.4796204
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796204

Figures

Image of FIG. 1.
FIG. 1.

(1 + 1) REMPI spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) in the range 0–700 cm‑1. The assignment of the bands marked as ξ and ξi are discussed in the text. The features marked “FR” are Fermi resonances and are discussed in detail in the text. The dotted lines indicate the intensity of the uv light across the region. Expanded views of regions of these spectra are shown in Figures 2–5 .

Image of FIG. 2.
FIG. 2.

(a) Expanded view of (1 + 1) REMPI spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) in the range 0–200 cm‑1. The two bands marked with ξ and ξi are difficult to assign unambiguously, and are discussed in the text. (b) ZEKE spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) via S1 00; the Tol-h 8 ZEKE spectrum also shows an expanded version of the trace to allow the weaker, but reproducible, features to be seen. The dotted lines indicate the intensity of the uv light across the region.

Image of FIG. 3.
FIG. 3.

(a) Expanded view of (1 + 1) REMPI spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) in the range 200–430 cm‑1. (b) ZEKE spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) via S1 . The inset shows an expanded via of the band in the Tol-h 8 ZEKE spectrum, indicating the weak, but reproducible, satellite bands. The dotted lines indicate the intensity of the uv light across the region.

Image of FIG. 4.
FIG. 4.

(a) Expanded view of the Fermi resonance region of the (1 + 1) REMPI spectra of Tol-h 8 (upright) and Tol-d 3 in the range 430–480 cm‑1. Traces (b)–(e) contain ZEKE spectra recorded via eigenstates designated by the letters in the top trace of the REMPI spectrum. Spectra for Tol-h 8 and Tol-d 3 have been paired up based on their appearance and assignment: see text. The assignment of bands marked with letters are discussed in the text. The dotted lines indicate the intensity of the uv light across the region.

Image of FIG. 5.
FIG. 5.

(a) Expanded view of (1 + 1) REMPI spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) in the range 480–700 cm‑1. (b) ZEKE spectra of Tol-h 8 (upright) and Tol-d 3 (inverted) via S1 . The inset shows the main band for Tol-h 8 is composed of two components. The assignment of bands marked with letters are discussed in the text. The dotted lines indicate the intensity of the uv light across the region.

Image of FIG. 6.
FIG. 6.

(1 + 1) REMPI spectra of chlorobenzene, fluorobenzene, Tol-d 3, and Tol-h 8 in the range 0–700 cm‑1, see text for details. The spectrum for chlorobenzene has been taken from Ref. 67 , while that for fluorobenzene is taken from Ref. 51 ; those for Tol-h 8 and Tol-d 3 are taken from the present work.

Image of FIG. 7.
FIG. 7.

(1 + 1) ZEKE spectra of chlorobenzene, fluorobenzene, Tol-d 3, and Tol-h 8 when exciting through the 00 band, see text for details. The spectrum for chlorobenzene has been taken from Ref. 67 , while that for fluorobenzene is taken from Ref. 51 ; those for Tol-h 8 and Tol-d 3 are taken from the present work.

Image of FIG. 8.
FIG. 8.

(1 + 1) ZEKE spectra of chlorobenzene, fluorobenzene, Tol-d 3, and Tol-h 8 when exciting through the band, see text for details. The spectrum for chlorobenzene has been taken from Ref. 67 , while that for fluorobenzene is taken from Ref. 51 ; those for Tol-h 8 and Tol-d 3 are taken from the present work.

Tables

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Table I.

Calculated and experimental wavenumbers for the S 0 state of Tol-h 8 and Tol-d 3.

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Table II.

Calculated harmonic wavenumbers for the S 1 state of Tol-h 8 and Tol-d 3.

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Table III.

Calculated wavenumbers for the D 0 + state of Tol-h 8 and Tol-d 3.

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Table IV.

Calculated positions of the internal rotor levels in Tol-h 8 and Tol-d 3 in the S0, S1, and D0 + states. a

Generic image for table
Table V.

Bands in the S1 ← S0 transition below 700 cm‑1 observed by REMPI spectroscopy.

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Table VI.

Wavenumbers for fundamental vibrations of the S1 state of Tol-h 8 and Tol-d 3.

Generic image for table
Table VII.

Band positions (cm‑1) relative to the origin of the D0 + ← S1 transition for selected bands, using intermediate levels <700 cm‑1 above the S1 ← S0 band origin, observed by ZEKE spectroscopy. The letters refer to the bands in the Fermi resonances, labelled in Figure 4 . See text for details of assignments.

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/content/aip/journal/jcp/138/13/10.1063/1.4796204
2013-04-02
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Vibrations of the low energy states of toluene (X̃  1A1 and Ã  1B2) and the toluene cation (X̃  2B1)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796204
10.1063/1.4796204
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