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The electronic structure of the HCN dimer and trimer |
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| Authors: | Allan Johansson Peter Kollman Steve Rothenberg |
| Affiliation: | (1) Department of Inorganic Chemistry, Helsinki University of Technology, Helsinki, Finland;(2) Department of Pharmaceutical Chemistry, University of California,School of Pharmacy, 94122 San Francisco, California, USA;(3) Information Systems Design, 7817 Oakport Avenue, 94621 Oakland, California, USA |
| Abstract: | The electronic structure and energy of dimerization and trimerization of HCN are computed with an STO-3G basis and the results found to be in good agreement with the experimental  E. Unlike CNDO/2, this small ab initio basis predicts the correct geometry for the dimer of hydrogen cyanide. The charge redistribution effects found in this H-bond involving a C-H proton donor and sp hybridized acceptor are similar to those found in previous H-bonded studies. |
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