相关论文: Reactions between cold methyl halide molecules and…
We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…
We aim to obtain accurate rate coefficients for the collisional excitation of CH+ by He for high gas temperatures. The ab initio coupled-cluster [CCSD(T)] approximation was used to compute the interaction potential energy. Cross sections…
We report combined studies on the prototypical S(^1D_2) + H2 insertion reaction. Kinetics and crossed-beam experiments are performed in experimental conditions approaching the cold energy regime, yielding absolute rate coefficients down to…
We discuss laser dressed dipolar and Van der Waals interactions between atoms and polar molecules, so that a cold atomic gas with laser admixed Rydberg levels acts as a designed reservoir for both elastic and inelastic collisional…
We computed the long-range interactions between two identical polar bialkali molecules in their rovibronic ground level, for all ten species involving Li, Na, K, Rb and Cs, using accurate quantum chemistry results combined with available…
The modified static exchange model (MSEM) recently introduced by Ray [1] to study two-atomic collision processes at low and cold-energies, is used for detailed analysis of the long-range effects due to induced dipole-dipole van der Waals…
A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an \textit{ab initio} approach that obtains a position-dependent…
We study the relation of the potential energy landscape (PEL) topography to relaxation dynamics of a small model glass former of Lennard-Jones type. The mechanism under investigation is the hopping betweem superstructures of PEL mimima,…
Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…
Among all closed-shell species observed in molecular clouds, molecules with C$_{3v}$ symmetry play a crucial role, as their rotational spectroscopy allows them to behave as a gas thermometer. In the interstellar medium, methyl cyanide…
The barriers between metastable states near the glass transition of a random heteropolymer are studied using replicas by describing inhomogeneous states. The instanton solution for a replica space free energy functional is found numerically…
Resonant energy transfer (RET), between equal parity 1s65s$^3\mathrm{S}_1$ and 1s66s$^3\mathrm{S}_1$ Rydberg levels in helium has been observed in low-temperature ($\sim80$ mK) collisions with ammonia molecules which undergo inversion…
Pairwise additive potentials for multielectronic atoms interacting with a LiF(001) surface are revisited by including an improved description of the electron density associated with the different lattice sites, as well as non-local electron…
Plenty of saddles on a multidimensional potential energy surface(PES) of two-dimensional microclusters, where atoms are interacting via Morse potential, are numerically located. The reaction paths emanating from the two types of the local…
Dispersion coefficients between the alkali metal atoms (Li-Rb) and alkaline-earth metal atoms (Be-Sr) are evaluated using matrix elements computed from frozen core configuration interaction calculations. Besides dispersion coefficients with…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
We supplement our previous observations of the shell effect in alkali-metal nanowires (Li, Na, K) with data extended to the heavy alkalis Rb and Cs. Our observations include: i) a non-monotonous dependence of conductance-histogram peak…
The Rb-NH interaction is investigated as a prototype for interactions between alkali metal atoms and stable molecules. For spin-aligned Rb and NH that interact on a quartet surface ($^4A''$), the interaction is relatively weak, with a well…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
The reaction of alkali (Na, Cs) clusters with water clusters embedded in helium nanodroplets is studied using femtosecond photo-ionization as well as electron impact ionization. Unlike Na clusters, Cs clusters are found to completely react…