Hydrogen bonds: a comparison of semiempirical and ab initio treatments |
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Authors: | JJ Dannenberg |
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Institution: | Department of Chemistry, City University of New York, Hunter College and the Graduate School, 695 Park Avenue, New York, NY 10021, USA |
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Abstract: | H-bonding interactions calculated using the AM1, PM3 and SAM1 semiempirical molecular orbital methods are compared with the best available ab initio calculations for several intermolecular interactions of interest: acetic acid dimers, water/ acetylene, water/HCN, formaldehyde/acetylene, formaldehyde/HCN, ozone/acetylene, ozone/HCN, acetylacetone, melamine/ cyanuric acid, and nitromethane/ammonia. Experimental values are also presented where available. The energetic comparisons are based upon enthalpies of interaction from the ab initio calculations after counterpoise and vibrational corrections have been applied. Overall, AM1 seems to do best, except for O---H…O interactions, where none of the three methods excel. |
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Keywords: | AM1 PM3 SAM1 Hydrogen bond Basis set superposition error (BSSE) |
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