A sodium atom in a large water cluster: Electron delocalization and infrared spectra

Abstract

Ab initio molecular dynamics simulations modeling low-energy collisions of a sodium atom with a cluster with more than 30 water molecules are presented. We follow the dynamics of the atom-cluster interaction and the delocalization of the valence electron of sodium together with the changes in the electron binding energy. This electron tends to be shared by the nascent sodium cation and the water cluster. IR spectra of the sodium-water cluster are both computationally and experimentally obtained, with a good agreement between the two approaches.

A theoretical study of Ti nanoparticle effect on sodium water reaction: Using ab initio calculation

“…4a), OH bond breaking occurs and products like NaOH, Na 2 O and H 2 are produced. Electron solvation has been suggested to be the ratedetermining step, and products such as NaOH cannot exist stably without repeated collisions between Na and water clusters Cwiklik et al, 2008a;Mundy et al, 2000;Vorontsov and Novakovskaya, 2009). Near the NP surface (Fig.…”

Theoretical study of OH-breaking reactions in Na(H2O)n clusters

“…The barrier was reduced to $8 kcal/mol, since the hydrated electron moved to the outershell with increasing size. On the other hand, Cwiklik et al carried out on-the-fly MD simulations, and found that the cluster was unreactive due to the low collisional energy with more than 30 water molecules [19]. They also observed the recombination of H and OH in the trajectories of Na(H 2 O) 4,5 with the initial condition corresponding to the transition state determined by Liu et al The recombination occurred even during the reactive trajectory in the vibrationally-excited Na(H 2 O) 34 [20].…”

Lifetimes and energetics of the first electronically excited states of NaH2O from time-resolved photoelectron imaging

“…The interest sodium-doped water clusters (Na(H 2 O) n )) [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15] and anion water clusters ((H 2 O) n -) [16][17][18][19][20][21][22] have attracted is attributed to their role as prototype systems for clarifying the mechanism of the emergence of the hydrated electron [23,24]. The dynamics of electronically excited states of the hydrated electron has received special attention in the context of electron initiated chemical processes and radiation damage of biological matter [7,[9][10][11]19,[25][26][27][28][29].…”