ISSN:
1432-2234
Keywords:
p-Benzoquinone
;
Triplet
;
Geometry
;
Optimisation
;
Ab initio
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527143
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