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Theoretical studies on quinones I. The structure of p-benzoquinone and two of its excited triplet states |
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| Authors: | John R. Ball Colin Thomson |
| Affiliation: | (1) Research Project of the National Foundation for Cancer Research, Department of Chemistry, University of St Andrews, St Andrews, Fife, Scotland KY16 9ST, UK;(2) Present address: Computing Laboratory, University of St Andrews, St Andrews, Fife, Scotland KY16 9SX, UK |
| Abstract: | Ab initio calculations on the ground and two excited triplet states (3B1g and 3B1u) of p-benzoquinone are described. The geometries of the three states were fully optimised at the SCF level using the 3-21G basis set. For the excited states, both D2h and C2v geometries were investigated. Comparison was made between UHF and ROHF levels of theory. |
| Keywords: | p-Benzoquinone Triplet Geometry Optimisation Ab initio |
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