The lowest excited states of the diimide molecule have been calculated by three different SCF-type methods, the performances of which are analyzed in regard to the prediction of geometries and energies. The calculations have been performed with two basis sets (STO-3G and 4-31G) both supplemented with more diffuse functions on the N atoms. Lowest energy pathways for the trans-cis interconversion in the various states are presented for the three calculation methods and for the two basis sets.
A Theoretical description of the trans- cis conversion in the lowest excited states of diimide. A comparison of different methods for the calculation of excited state wave functions
CIMIRAGLIA, Renzo;
1977
Abstract
The lowest excited states of the diimide molecule have been calculated by three different SCF-type methods, the performances of which are analyzed in regard to the prediction of geometries and energies. The calculations have been performed with two basis sets (STO-3G and 4-31G) both supplemented with more diffuse functions on the N atoms. Lowest energy pathways for the trans-cis interconversion in the various states are presented for the three calculation methods and for the two basis sets.File in questo prodotto:
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