The ground-state geometries of 1,2-dithiete and 1,2-dithiin were optimized at both the Hartree/3-Fock and MP2 levels with the 6-31G* basis set. In contrast to 1,2-dithiete, 1,2-dithiin is non-planar with C2 symmetry. Subsequent calculations on the first excited singlet states of each molecule were carried out using the variation-perturbation CIPSI method, in order to elucidate the main features of the electronic absorption spectrum.
An ab initio study of the structure and electronic spectrum of 1,2-dithiete and 1,2-dithiin.
CIMIRAGLIA, Renzo;
1991
Abstract
The ground-state geometries of 1,2-dithiete and 1,2-dithiin were optimized at both the Hartree/3-Fock and MP2 levels with the 6-31G* basis set. In contrast to 1,2-dithiete, 1,2-dithiin is non-planar with C2 symmetry. Subsequent calculations on the first excited singlet states of each molecule were carried out using the variation-perturbation CIPSI method, in order to elucidate the main features of the electronic absorption spectrum.File in questo prodotto:
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