相关论文: Spin-Dependent Stereochemistry: A Non-adiabatic Qu…
The cross section and rate constants for the title reaction are calculated for all the spin-orbit states of N$^+$($^3P_{J_A}$) using two statistical approaches, one purely adiabatic and the other one mixing quantum capture for the entrance…
Within the context of very simple avoided crossing, we investigate the investigate the effect of a complex diabatic coupling in determining spin-dependent rate constants and scattering states. We find that, if the molecular geometry is not…
Stereodynamics of cold collisions has become a fertile ground for quantized studies of molecular collisions and control of the collision outcome. A benchmark process for stereodynamic control is rotational transition in He+HD collisions.…
Quantum calculations are reported for the stereodynamic control of the H + D$_{2}\longleftrightarrow$ D + HD chemical reaction in the energy range of 1-50 K. Stereodynamic control is achieved by a formalism similar to that reported by…
Non-classical features like interference is already being harnessed to control the output of chemical reactions. However quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful…
The stereodynamics of the Ne($^3$P$_2$)+Ar Penning and Associative ionization reactions have been studied using a crossed molecular beam apparatus. The experiment uses a curved magnetic hexapole to polarise the Ne($^3$P$_2$) which is then…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
The charge transfer reaction Ar+ + N2 --> Ar + N2+ has been investigated in a crossed beam experiment in combination with three-dimensional velocity map imaging. Angular differential state-to-state cross sections were determined as a…
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1…
The reaction mechanism of the central collisions and peripheral collisions for $^{112,124}Sn+^{112,124}Sn$ at $E/A=50MeV$ is investigated within the framework of the Improved Quantum Molecular Dynamics model. The results show that…
Some chemical reactions are described by electron transfer (ET) processes. The underlying mechanism could be modeled as a polaron motion in the molecular crystal-the Holstein model. By taking spin degrees of freedom into consideration, we…
We use numerically exact quantum dynamics calculations to demonstrate universal stereoselectivity of cold collisions of $^2\Pi$ molecules with $^1$S-state atoms in an external electric field. We show that cold collisions of OH molecules in…
Recent nuclear magnetic resonance studies [A. Pustogow {\it et al.}, arXiv:1904.00047] have challenged the prevalent chiral triplet pairing scenario proposed for Sr$_2$RuO$_4$. To provide guidance from microscopic theory as to which other…
The non-adiabatic quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method. A recently developed $3\times$3 diabatic potential model…
We investigate the ultracold reaction dynamics of magnetically trapped NH($X ^3\Sigma^-$) radicals using rigorous quantum scattering calculations involving three coupled potential energy surfaces. We find that the reactive NH + NH cross…
For the cofactor-free 1-H-3-hydroxy-4-oxoquinaldine-2,4-dioxygenase (HOD), the dioxygen (O2) dependent steps are rate-limiting along with a spin state crossover to the singlet spin state. Here, the primary triplet O2 molecule activation on…
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These energies and forces should be immediately useful for surface…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of…
Chirality induced spin selectivity, discovered about two decades ago in helical molecules, is a non-equilibrium effect that emerges from the interplay between geometrical helicity and spin-orbit interactions. Several model Hamiltonians…