ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The structures, interaction energies, and proton-transfer features of some representative intermolecular complexes are determined by using a density functional which incorporates gradient corrections and, as recently suggested by Becke, some Hartree-Fock exchange. The results are compared with those obtained by high-order many-body perturbation theory and by a number of more conventional density functionals. Hydrogen-bond strengths and interatomic distances between heavy atoms are well reproduced by several density functionals. However, inclusion of some Hartree-Fock exchange is mandatory to improve XH bond lengths, and, especially, energy barriers governing proton transfer. Use of the new functional significantly improves the agreement with experimental and post-Hartree-Fock results. This paves the route for a detailed theoretical study of proton-transfer processes in large, biologically significant systems. © 1995 John Wiley & Sons, Inc.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560607
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