Structures and bonding properties of lithium polysulfide clusters LiS ( = 3-5) and LiS: size-selected anion photoelectron spectroscopy and theoretical calculations.

The structures and bonding properties of several lithium polysulfide clusters LiS ( = 3-5) and LiS were investigated by size-selected anion photoelectron spectroscopy coupled with quantum chemistry calculations. The vertical detachment energies of LiS, LiS, and LiS were estimated to be 2.17 ± 0.

Structures and hydrogen bonding of 1,7-dioxaspiro[5.5]undecane and its hydrates.

The conformations of 1,7DSU and its stepwise solvation by up to 5 water molecules were explored using supersonic-jet Fourier transform microwave spectroscopy with the supplement of theoretical calculations. Experimentally, the rotational spectra of the most stable structures of the monomer, monohydrate and dihydrate were observed and assigned. The characteristics of the stability and intermolecular interaction topologies of the 1,7DSU monomer and its hydrated clusters were obtained by CREST conformational sampling followed by B3LYP-D3(BJ)/def2-TZVP geometrical optimizations and MP2/aug-cc-pVTZ single-point energy calculations.

Structures of (NaSCN)(HO) (n = 0-7) and solvation induced ion pair separation: Gas phase anion photoelectron spectroscopy and theoretical calculations.

We studied (NaSCN)(HO) clusters in the gas phase using size-selected anion photoelectron spectroscopy. The photoelectron spectra and vertical detachment energies of (NaSCN)(HO) (n = 0-5) were obtained in the experiment. The structures of (NaSCN)(HO) up to n = 7 were investigated with density functional theory calculations.

Comparison of the Microsolvation of CaX (X = F, Cl, Br, I) in Water: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations.

To understand the microsolvation of alkaline-earth dihalides in water and provide information about the dependence of solvation processes on different halides, we investigated CaBr(HO), CaI(HO), and CaF(HO) ( = 0-6) clusters using size-selected anion photoelectron spectroscopy and conducted theoretical calculations on these clusters and their neutrals. The results are compared with those of CaCl(HO) clusters reported previously. It is found that the vertical detachment energies (VDEs) of CaCl(HO), CaBr(HO), and CaI(HO) show a similar trend with increasing cluster size, while the VDEs of CaF(HO) show a different trend.

Hydration processes of barium chloride: Size-selected anion photoelectron spectroscopy and theoretical calculations of BaCl-water clusters.

In order to understand the hydration processes of BaCl, we investigated BaCl(HO) (n = 0-5) clusters using size-selected anion photoelectron spectroscopy and theoretical calculations. The structures of neutral BaCl(HO) clusters up to n = 8 were also investigated by theoretical calculations. It is found that in BaCl(HO) , the Ba-Cl distances increase very slowly with the cluster size.

Structural and bonding properties of CuO and CuO clusters: anion photoelectron spectroscopy and density functional calculations.

The structural and electronic properties of Cu3O3- and Cu3O4- were investigated using mass-selected anion photoelectron spectroscopy in combination with density functional theoretical calculations. The vertical detachment energies of Cu3O3- and Cu3O4- were measured to be 3.48 ± 0.