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...
Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteinsdoi:10.1002/qua.25124Nonadiabatic transition state theory (NA-TST) is a powerful tool to investigate the nonradiative transitions between electronic states with different spin ...
- 《Physics & Chemistry of Minerals》 被引量: 59发表: 2000年 Valence states, redox reactions and biparticle formation of Fe and Ti doped sapphire ESR and optical spectra of Fe, Ti doubly doped sapphire have been studied on crystals treated by H 2 and O 2 at 1600°C. Evidence is given...
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 ...
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...
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-
adiabatic transition statesdensity functional theoryminimum energy crossing pointspin-forbidden reactionsspin-orbitA spin-forbidden chemical reaction involves a change in the total electronic spin state from reactants to products. The mechanistic study is challenging because such a reaction does not occur ...
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges. R Poli,JN Harvey. Chemical Society Reviews . 2003R. Poli and J. N. Harvey, "Spin forbidden chemical reactions of transition metal compounds. New ideas and new compu- tational challenges,"...
adiabatic transition statesdensity functional theoryminimum energy crossing pointspin-forbidden reactionsspin-orbitWe investigate the Au(iii)-CO bond in the [(C(∧)N(∧)C)Au(iii)CO](+) complex via charge-displacement (CD) analysis, revealing surprising peculiarities with respect to the Au(i)-...