Related papers: Predissociation dynamics of lithium iodide
A percolation model is proposed to explain the structural phase transitions found in Li$_{1-x}$H$_x$IO$_3$ mixed crystals as a function of the concentration parameter $x$. The percolation thresholds are obtained from Monte Carlo simulations…
Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
The desorption dynamics of rubidium dimers (Rb_2) off the surface of helium nanodroplets induced by laser excitation is studied employing both nanosecond and femtosecond ion imaging spectroscopy. Similarly to alkali metal atoms, we find…
Doubly charged molecular cations often carry signatures of electronic correlation and electron-nuclear entanglement present in the parent cation. Here, we produce ethylene dications using a combination of an extreme ultraviolet pump and…
Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
We have investigated the structural dynamics in photoexcited 1,2-diiodotetrafluoroethane molecules (C2F4I2) in the gas phase experimentally using ultrafast electron diffraction and theoretically using FOMO-CASCI excited state dynamics…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
The early stages of high energy heavy ion collisions are studied in the Color Glass Condensate framework, with a real-time classical lattice simulation. When increasing the coupling constant, we observe a rapid increase of the ratio of…
Ultraviolet irradiation of ice is of great interest for understanding the chemistry in both atmospheric and astrophysical environments. In interstellar space, photodissociation of H2O molecules can be a driving force behind the chemistry on…
Light-induced conical intersections (LICIs) can be formed both by standing or by running laser waves. The position of a LICI is determined by the laser frequency while the laser intensity controls the strength of the nonadiabatic coupling.…
Molecular predissociation is the spontaneous, nonradiative bond breaking process that can occur upon excitation. In the context of laser cooling, predissociation is an unwanted consequence of molecular structure that limits the ability to…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
We present the first high-resolution spectroscopic study of LiCs. LiCs is formed in a heat pipe oven and studied via laser-induced fluorescence Fourier-transform spectroscopy. By exciting molecules through the X$^1\Sigma^+$-B$^1\Pi$ and…
In this paper, based on a theoretical model [1], it has been shown experimentally that the initial stage of development of a nanosecond breakdown in liquids is associated with the appearance of discontinuities in the liquid (cavitation)…
Low-energy dipole (LED) excitations in $^{20}$O were investigated by variation after $K$-projection of deformation($\beta$)-constraint antisymmetrized molecular dynamics combined with the generator coordinate method. We obtained two LED…
We combine experimental and theoretical approaches to explore excited rotational states of molecules embedded in helium nanodroplets using CS$_2$ and I$_2$ as examples. Laser-induced nonadiabatic molecular alignment is employed to measure…