We study the dynamics of a molecule’s nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schrödinger equation in the n-th superadiabatic representation for all n ∈ N, and give some partial results about the asymptotics for large n. Using these results, we obtain closed formulas for the time develop...

Dioxygen binding to a model heme compound via intersystem crossing (ISC) was investigated with a multi-state multi-configurational self-consistent field method with second-order perturbation theory (MS-CASPT2) and density functional theory (DFT) calculations. In elongated Fe-O distances, the energy levels of the S0 and T1 states are separated, which decreases the probability of intersystem cros...

We study the dynamics of a molecule’s nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schrödinger equation in the n-th superadiabatic representation for all n ∈ N. Using these results, we obtain closed formulas for the time development of the component of the wave function in an initially unoccu...

considering a temperature dependent two-level quantum system, we have numerically solved the landau-zener transition problem. the method includes the incorporation of temperature effect as a thermal noise added schrödinger equation for the construction of the hamiltonian. here, the obtained results which describe the changes in the system including the quantum states and the transition probabil...

We study the level crossing in the energy spectrum due to Rashba-Dresselhaus spinorbit coupling in nanowires modulated by longitudinal potential. By implementing both an analytical methodology and a numerical technique based on the finite element method (FEM), we show that the level crossing point can be manipulated with the application of spin-orbit coupling in parabolic nanowires. In particul...