相关论文: Anticorrelated stereodynamics of scattering and st…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the…
Resonant scattering of optically state-prepared and aligned molecules in the cold regime allows the most detailed interrogation and control of bimolecular collisions. This technique has recently been applied to collisions of two aligned…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the…
The effect of surface atom vibrations for H$_2$ scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state ($v$=0, $j$=0). We assume weakly correlated…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
The relative orientation of colliding molecules plays a key role in determining the rates of chemical processes. Here we examine in detail a prototypical example: rotational quenching of HD in cold collisions with H2. We show that the…
Stereodynamic control of resonant molecular collisions has emerged as a new frontier in cold molecule research. Recent experimental studies have focused on weakly interacting molecular systems such as HD collisions with H$_2$, D$_2$ and He.…
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.…
We show that two-particle interferences can be used to probe the nuclear motion in a doubly-excited hydrogen molecule. The dissociation of molecular hydrogen by electron impact involves several decay channels, associated to different…
Following upon our recent work on vector correlations in the Ar-NO collisions [PCCP 12, 1038 (2010)], we compare model results with close-coupling calculations for a range of channels and collision energies for the He-NO system. The…
We investigate the scattering of hydrogen isotopes at the W(110) surface using both classical and quantum dynamics approaches to elucidate the role of quantum effects in this system. To characterize the scattering process we focus on key…
The control of ultrafast molecular rotational motion has benefited from the development of innovative techniques in strong-field laser physics. Here, we theoretically demonstrate a novel type of coherent control by inducing rotation of an…
We systematically study the dissociation of H2 molecules on the {\beta}-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom…
We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…
The problem of antiproton scattering on the molecular Hydrogen is investigated by means of wave packet dynamics. The electronically potential energy surfaces of the antiproton H2 system are presented within this work. Excitation and…
Quantum control of molecular collision dynamics is an exciting emerging area of cold collisions. Co-expansion of collision partners in a supersonic molecular beam combined with precise control of their quantum states and…
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…
We address a molecular dissociation mechanism that is known to occur when a H 2 molecule approaches a catalyst with its molecular axis parallel to the surface. It is found that molecular dissociation is a form of quantum dynamical phase…