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HF ... Cl_2. Bending dynamics of an antihydrogen-bonded van der Waals dimer

Stockman, Paul A. and Blake, Geoffrey A. (1993) HF ... Cl_2. Bending dynamics of an antihydrogen-bonded van der Waals dimer. Chemical Physics Letters, 212 (3-4). pp. 298-306. ISSN 0009-2614.

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The Π-bending fundamental of the HF…Cl_2 complex has been observed at high resolution near 33 cm^(−1), yielding a vibrational energy separation and rotational and nuclear quadrupole coupling constants. From these, estimates of the van der Waals stretching and Σ-bending frequencies are made, and a quartic—quadratic potential is fit to the data, with a barrier of 48 cm^(−1) to the linear H-F…Cl-Cl conformation. HF…Cl_2 is decidedly quasilinear, and the consequences of the flat θ_(HF) bending coordinate are discussed as they relate to the interpretation of recent photo-initiated bimolecular reactions HX…Y_2 → X + Y_2 → XY + Y.

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Blake, Geoffrey A.0000-0003-0787-1610
Additional Information:© 1993 Elsevier Science Publishers B.V. Received 25 May 1993; in final form 9 July 1993. This research was supported by NSF grant No. CHEM-8957228. We thank Dr. Peter Green for performing helpful ab initio calculations, Sakae Suzuki for help in collecting the FIR data, Dr. Siddharth Dasgupta for comments on the ab initio calculations, and Dr, Herbert Pickett for supplying us with the CALCAT package of programs. We also gratefully acknowledge partial financial support from the David and Lucille Packard and Alfred P. Sloan Foundations as well as the support and services rendered by the Caltech staff, Division of Geological and Planetary Sciences, California Institute of Technology, Contribution No, 5285.
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David and Lucile Packard FoundationUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
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Caltech Division of Geological and Planetary Sciences5285
Issue or Number:3-4
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Official Citation:Paul A. Stockman, Geoffrey A. Blake, HF…Cl2. Bending dynamics of an antihydrogen-bonded van der Waals dimer, Chemical Physics Letters, Volume 212, Issues 3–4, 10 September 1993, Pages 298-306, ISSN 0009-2614, 10.1016/0009-2614(93)89329-G. (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:34023
Deposited By: Ruth Sustaita
Deposited On:12 Sep 2012 18:14
Last Modified:03 Oct 2019 04:15

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