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Rotational spectroscopy and molecular structure of the 1-chloro-1-fluoroethylene-acetylene complex
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10.1063/1.3517494
/content/aip/journal/jcp/134/3/10.1063/1.3517494
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3517494

Figures

Image of FIG. 1.
FIG. 1.

The theoretical structures corresponding to the minima on the potential energy surface of the 1-chloro-1-fluoroethylene-acetylene complex.

Image of FIG. 2.
FIG. 2.

One of the chlorine hyperfine components (5/2 – 3/2) of the 313 – 202 transition for (a) the CH2C35ClF−HCCH isotopomer and (b) the CH2C35ClF−DCCH isotopomer over a frequency range of 0.3 MHz. The three Doppler doublets in (b) arise from deuterium nuclear quadrupole coupling interaction.

Image of FIG. 3.
FIG. 3.

(a) The structure of 1-chloro-1-fluoroethylene-HCCH determined by fitting to the moments of inertia of 5 isotopomers; (b) the structure of 1,1-difluoroethylene-HCCH determined by fitting to the moments of inertia of 6 isotopomers, as reported in Ref. 7.

Image of FIG. 4.
FIG. 4.

The structure of 1,1-difluoroethylene-HCCH determined by ab initio calculation.

Tables

Generic image for table
Table I.

The relative energies and rotational constants for four isomers of 1-chloro-1-fluoroethylene-HCCH (shown in Fig. 1) obtained from ab initio calculations.

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Table II.

Spectroscopic constants (in MHz, unless as otherwise noted) for four nondeuterated isotopomers of CH2CClF–HCCH. 1σ standard deviations in the parameters are given in parentheses. The nuclear quadrupole coupling constants are calculated from the fitted parameters and and the Laplace condition .

Generic image for table
Table III.

Spectroscopic constants (in MHz, unless as otherwise noted) for three deuterated isotopomers of CH2CClF–HCCH. 1σ standard deviations in the parameters are given in parentheses.

Generic image for table
Table IV.

Coordinates of singly-substituted atoms, three in the CH2CClF subunit and the hydrogen-bonded H atom of the HCCH subunit, in CH2CClF−HCCH using a Kraitchman analysis and a fit to the moments of inertia ( and ) of five isotopomers of CH2CClF−HCCH.

Generic image for table
Table V.

Two sets of geometric parameters for 1-chloro-1-fluoroethylene-HCCH obtained by (i) using all isotopomers except (E)-CHDCClF−HCCH and (ii) using all isotopomers except (E)-CHDCClF−HCCH and CH2CClF−DCCH. 1σ standard deviations in the parameters are given in parentheses.

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/content/aip/journal/jcp/134/3/10.1063/1.3517494
2011-01-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotational spectroscopy and molecular structure of the 1-chloro-1-fluoroethylene-acetylene complex
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/3/10.1063/1.3517494
10.1063/1.3517494
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