Note of the INDO geometry optimization of biphenyl |
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| Authors: | Peter Scharfenberg Ch Jung |
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| Institution: | Institut für Wirkstofforschung der Akademie der Wissenschaften der DDR, 1136 Berlin, Germany;Sektion Chemie der Humboldt-Universität zu Berlin, DDR-108 Berlin, Germany |
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| Abstract: | Recently published results of Rayez and Dannenberg concerning the biphenyl molecule show some inadequacies. Our recalculation gives contrary results, which are in qualitatively good agreement with some CNDO/2 calculations presented recently. Consequently, implictions discussed by Rayez and Dannenberg are not justified and they are in contrast to our experience with CNDO/2 geometry optimizations. |
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