Study of potential curves by UHF-type methods
- 20 June 1982
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 46 (3) , 541-544
- https://doi.org/10.1080/00268978200101371
Abstract
The characteristic features of potential energy hypersurfaces for reactions H + H2 → H2 + H, H2O → OH + H → 2H + O were studied mainly by the UMP2 method in connection with standard minimal plus bond functions basis set. The results are in good agreement with experiment and results of exact methods. The maximum error in energy differences is about 21 kJ mol-1 and in internuclear distances the maximum error covers about 0·06 a 0.Keywords
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