X-ray absorption spectra of excited triplet states of organic molecules

Generalized single excitation configuration interaction: an investigation into the impact of the inclusion of non-orthogonality on the calculation of core-excited states

“…As more NEXAFS spectra are taken, it will become increasingly useful to be able to distinguish between the ground singlet and excited triplet state of a molecule, for example in studying the signatures of electronic dynamics. To this end, we looked at the singlet versus triplet states of 4-mercaptobenzoic acid (MBA), which has been examined using XAS, but only in its solid state 58 . Triplet MBA has a distinctive lower energy peak that singlet MBA does not, which is a signature that should be useful in identifying the presence of triplet MBA.…”