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Rotational Spectra of the Isotopic Species of Chloroform: Experimental andAb InitioStructures

✍ Scribed by J.-M. Colmont; D. Priem; P. Dréan; J. Demaison; James E. Boggs

Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
814 KB
Volume
191
Category
Article
ISSN
0022-2852

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✦ Synopsis

The millimeter-wave spectra of three different samples of chloroform (CHCl 3 , CDCl 3 , and 13 CHCl 3 ) have been measured between 145 and 470 GHz which corresponds to J values between 22 and 70. We report accurate rotational and centrifugal distortion constants for the ground vibrational states of 11 isotopic species. The experimental r o , r s , r I⑀ , r m , and r z structures have been determined using the determined rotational constants. The structure has also been calculated ab initio at the SCF, MP2, RQCISD, and B3LYP levels using triple polarized basis sets. The experimental results are found in excellent agreement with the ab initio predictions. An approximate equilibrium structure has been obtained by combining the experimental results and the ab initio calculations: r e (C-H) ϭ 1.080 (2) Å, r e (C-Cl) ϭ 1.760 (2) Å, and Є e (HCCl) ϭ 108.23 (2)°.

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