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...

We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. The analysis is based on the calculation and correspondingly group theory classification of the electronic ground state of the CuO6 −10 elonga...

We reexamine the Herzberg-Teller theory of charge-transfer contributions to the theory of surface enhanced Raman scattering (SERS). In previous work, the Kramers-Heisenberg-Dirac framework was utilized to explain many of the observed features in SERS. However, recent experimental and theoretical developments suggest that we revise the theory to take advantage of the time-dependent picture of Ra...

1. One of the few things about which I am optimistic is that we are close to a clear understanding of scientific inference. I think that, as a result of the work of many contributors, all the elements for a complete theory of scientific inference are at hand — although it is risky to say so, especially in view of the dramatic history of deductive logic after it was commonly supposed to have bee...