MNDO/M Calculations on hydrogen bonded systems

Modified MNDO (MNDO/M) and AM1 calculations on complexes with hydrogen bonds are presented. The MNDO/M results are found to be close to experimental data and precise ab initio results. The AM1 method fails to reproduce the energy and structure of hydrogen bonds in charged systems with useful accurac...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1988, Vol.164 (3), p.343-349
Main Authors: Bliznyuk, A.A., Voityuk, A.A.
Format: Article
Language:English
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Summary:Modified MNDO (MNDO/M) and AM1 calculations on complexes with hydrogen bonds are presented. The MNDO/M results are found to be close to experimental data and precise ab initio results. The AM1 method fails to reproduce the energy and structure of hydrogen bonds in charged systems with useful accuracy.
ISSN:0166-1280
1872-7999
DOI:10.1016/0166-1280(88)80155-6