Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited StatesOur recent studies on spin-state crossing reactions are summarized. With a constraint optimization method, a minimum-energy intersystem-crossing point (MEISCP) was located. With an energy decomposition ...
adiabatic transition statesminimum energy crossing pointspin-forbidden reactionsspin-orbit couplingtransition metal oxo reactivitySpin‐forbidden reactions are frequently encountered when first row transition metal﹐xo species are involved. One possible approach to describe these challenging reactions is the so...
Collision complex model for spin forbidden reactions: Quenching of O(1D) by N2 A collision complex model based on the RRKM theory of unimolecular decomposition is developed to describe spin‐forbidden molecular collision processes. Th... Tully,C John - 《Journal of Chemical Physics》...
Electronic transitions between states of different spin multiplicity are ‘spin-forbidden’ which means that they are less probable than spin-allowed transitions. However, spin-forbidden transitions become more probable when spin–orbit coupling increases. The factors that increase the probability of phosph...
In this relaxation path, the electron spin transition energy exactly matches that of a phonon (Fig. 2, bottom). At low temperatures, i.e., well below the Debye temperature, the phonon density of states results in a linear increase of the direct process relaxation time Tdir−1 with ...
10 showed that the reactivity of metal surfaces is dependent on their magnetic states. Using first-principles methods, they noted that in the case of adsorption of H2 on a ferromagnetic Fe surface, there is an asymmetry in the Fe-H2 interaction for majority and minority spin channels. Such ...
The new competitive mechanism of intermolecular and intramolecular hydrogen bond can be proposed with an improved mixed model. Upon the photoinduced process, the twisting intramolecular charge transfer (TICT) structure of the hydroxyphenyl imidazo [1, 2-
Direct ETTIN-auxin interaction controls chromatin states in gynoecium development. Elife 2020, 9, e51787. [Google Scholar] [CrossRef] [PubMed] Nguyen, C.T.; Tran, G.B.; Nguyen, N.H. Homeostasis of histone acetylation is critical for auxin signaling and root morphogenesis. Plant Mol. Biol...
No obvious effect on COH and OH adsorption was observed on the MnO/Co (0001) surface, and the partial density of states of the d band (d-PDOS) of Co on this surface reveals that the Mn addition causes the d-band center of Co atoms to shift away from the Fermi level. Hence, the...
spin forbidden emission is studied from the intensity point ofview. The NF b 1 R ? emitting state is produced by NF 3 windowless photolysis in a microwave flowing afterglow ap-paratus. Although the observed NF b 1 R ? vibrational population is at a Boltzmann equilibrium, v 0 ? 1 through...