The A (2)Pi-X (2)Pi 415 nm band system of the linear HCCS radical has been known since 1978, but the vibronic structure in this complex spectrum, which has both spin-orbit and Renner-Teller complications, has never been satisfactorily assigned, despite serious experimental and theoretical efforts. In a further attempt to understand the spectrum, we have studied the laser-induced fluorescence sp...

The geometries of one-electron reduced/oxidized species ([TOP]/[VOP]) of vanadyl porphyrin (VOP) have been calculated with PBE1PBE method. The results show that for both [VOP]− and [VOP] the ground states are triplet, in which one of the two unpaired electron occupies the dxy orbital of the V atom while the other occupies the π-orbital of porphyrin ring. Thus both [VOP]− and [VOP] can be consid...

The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good ...

We investigate the effects induced by the interplay of microscopic degrees of freedom. In many cases, one has to consider spin and orbital degeneracy to explain complex structures of magnetic and orbital order. Frequently, attention is focused on electronic correlations. We study how the interaction of electrons with lattice degrees of freedom modifies the pure electronic case. Because of orbit...

Most interesting problems do not have solutions that are simple mappings from the inputs to the correct outputs; some kind of internal state or memory is needed to operate well or optimally in these domains. Traditionally, genetic programming has concentrated on solving problems in the functional/reactive arena. This may be due in part to the absence of a natural way to incorporate memory into ...