The microwave spectrum, harmonic force field, and structure of formyl chloride

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Abstract

Extensive measurements were made of the microwave spectra of nine isotopic species of formyl chloride, HCOCl. Analysis of these spectra gave accurate rotational constants, chlorine nuclear quadrupole coupling constants, and centrifugal distortion constants. The distortion constants, together with the vibrational wavenumbers, were used to evaluate a valence harmonic force field. Effective, substitution, ground-state average, and estimated equilibrium structures are presented.

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      Davis et al. [29] have derived an rz structure for formyl chloride, HCOCl, and used it with the Kuchitsu approximation to estimate the re structure. Our results for the rz and re structures of formyl chloride (using the ground state rotational constants from Ref. [29]) are also shown in Table 2 together with the results of Davis et al. [29]. For both types of structures, the distances agree within 0.002 Å or better, the angles within 0.35°.

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    Work supported by the Natural Sciences and Engineering Research Council of Canada.

    2

    Present address: Department of Chemistry, Memorial University of Newfoundland, St. John's, Newfoundland A1B 3X7, Canada.

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