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Spectroscopy of the state of NO–alkane complexes (alkane = methane, ethane, propane, and n-butane)
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10.1063/1.4768811
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1 School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
J. Chem. Phys. 137, 214307 (2012)
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Figures

FIG. 1.

(1+1) REMPI spectra of NO–alkane spectra, showing the region associated with the 1:1 complexes. The spectra are plotted on a relative wavenumber scale, with the origin absolute positions reported in Table I. The data used to construct the NO–CH4 trace has been published in Ref. 15, while that for the NO–ethane trace has been published in Ref. 16. The arrows mark the positions of the band onsets and offsets (see text and Table I).

FIG. 2.

(1+1) REMPI spectra of NO–(ethane) n (n = 1–3) complexes. The arrows indicate the positions of the band onsets and the high-energy offsets (see text for details; see Tables I and VI for wavenumber values).

FIG. 3.

(1+1) REMPI spectra of NO–(propane) n (n = 1 and 2) complexes. The arrows indicate the positions of the band onsets and the high-energy offsets (see text for details; see Tables I and VI for wavenumber values).

FIG. 4.

(1+1) REMPI spectrum of NO–(n-butane) n (n = 1 and 2) complexes. The arrows indicate the positions of the band onsets and the high-energy offsets (see text for details; see Tables I and VI for wavenumber values).

FIG. 5.

Calculated minimum energy geometries for NO–ethane calculated at the UMP2/aug-cc-pVTZ level. The relative wavenumbers are shown (in cm−1), with the results summarized in Table II.

FIG. 6.

Calculated minimum energy geometries for NO–propane calculated at the UMP2/aug-cc-pVTZ level. The relative wavenumbers are shown (in cm−1), with the results summarized in Table III.

FIG. 7.

Calculated minimum energy geometries for NO–(n-butane) calculated at the UMP2/aug-cc-pVTZ level. The relative wavenumbers are shown (in cm−1), with the results summarized in Table IV.

Tables

Table I.

Spectral parameters for NO–alkane spectra. D L is the position of the sharp drop in intensity in the NO–alkane spectrum; NO[Q11(0.5)] is at 44 198.9 cm−1.

Table II.

Selected structures of the NO–ethane complex, optimized at the UMP2/aug-cc-pVTZ level constrained to the C s point group. ⟨S 2⟩ in all cases was <0.78. Structure labels refer to Figure 5.

Table III.

Selected structures of the NO–propane complex, optimized at the UMP2/aug-cc-pVTZ level constrained to the C s point group. ⟨S 2⟩ in all cases was <0.78. Structure labels refer to Figure 6.

Table IV.

Selected structures of the NO–butane complex, optimized at the UMP2/aug-cc-pVTZ level constrained to the C s point group. ⟨S 2⟩ in all cases was <0.78. Structure labels refer to Figure 7.

Table V.

Polarizability values of molecules which have been complexed to NO and which are discussed in the main text. Values taken from Ref. 37.

Table VI.

Measured spectroscopic quantities for the higher-order complexes. D L is the position of the sharp drop in intensity in the NO–alkane spectrum; NO[Q11(0.5)] is at 44 198.9 cm−1. See text for details.

/content/aip/journal/jcp/137/21/10.1063/1.4768811
2012-12-05
2014-04-17

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