Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/92930
Title: A computational study of the structures of Van der Waals and hydrogen-bonded complexes of ethene and ethyne
Authors: Chuan Kang, H. 
Issue Date: 17-May-1996
Citation: Chuan Kang, H. (1996-05-17). A computational study of the structures of Van der Waals and hydrogen-bonded complexes of ethene and ethyne. Chemical Physics Letters 254 (1-2) : 135-140. ScholarBank@NUS Repository.
Abstract: The structures of the weakly bonded complexes X-Cl2 and X-HCl, where X is either C2H4 or C2H2, are studied using density functional, hybrid density functional, Hartree-Fock and MP2 calculations. While most of the methods used give reasonable agreement with experimental data for bond lengths, the performance of the density functional methods for bond energy and distortion constants are not particularly satisfactory. The hybrid density functionals are less accurate for Van der Waals than for hydrogen-bonded complexes. Our results show that the softest normal modes in the complexes are not accurately treated at all by any of the density functional methods.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/92930
ISSN: 00092614
Appears in Collections:Staff Publications

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