A stochastic exploration of the quantum conformational space for the (H(2)O)(n)Li(+), n = 3, 4, 5 complexes produced 32 molecular clusters at the B3LYP/6-311++G** and MP2/6-311++G** levels. The first solvation shell is predicted to comprise a maximum of 4 water molecules. Energy decomposition analyses were performed to determine the relationship between the geometrical features of the complexes...

The microsolvation of the suberate dianion, -O2C(CH2)6CO2-, with two separate charge centers was studied by photoelectron spectroscopy and molecular dynamics simulation one solvent molecule at a time for up to 20 waters. It is shown that the two negative charges are solvated in the linear suberate alternately. As the solvent number increases, the negative charges are screened and a conformation...

Energetics and structural stability of small Hen= 1–6K2+ clusters.

The spectroscopy of molecules doped into superfluid helium droplets provides information on both, the dopant molecule and the helium environment. Electronic spectra of 9,10-dichloroanthracene in helium droplets are presented and compared with corresponding gas phase spectra to unravel the influence of the helium environment. The combined investigation of fluorescence excitation and dispersed em...

[reaction: see text] Computational methods were used to determine the structure, bonding, and aggregation states of oxiranyllithium in the gas phase and in THF solution, at 200 and 298 K. THF solvation was modeled by microsolvation with explicit THF ligands, forming a supermolecule that includes the oxiranyllithium aggregate and its first solvation shell. Because oxiranyllithium has a chiral ce...

Gas-phase spectroscopy lends itself ideally to the study of isolated molecules and provides important data for comparison with theory. In recent years, we have seen enormous progress in the study of biomolecular building blocks in the gas phase. The motivation for such work is threefold: (a) It is important to distinguish between intrinsic molecular properties and properties that result from th...

The 4f electrons of lanthanides, because of their strong localization in the region around the nucleus, are traditionally included in a pseudopotential core. This approximation is scrutinized by optimizing the structures and calculating the interaction energies of Gd(3+)(H(2)O) and Gd(3+)(NH(3)) microsolvation complexes within plane wave Perdew-Burke-Ernzerhof calculations using ultrasoft pseud...

Classical all-atom molecular dynamics (MD) simulations and quantum mechanical (QM) time-dependent density functional theory (TD-DFT) calculations are employed to study the conformational and photophysical properties of the first emitter excited state of tetramethyl-rhodamine iso-thiocyanate fluorophore in aqueous solution. For this purpose, a specific and accurate force field has been parameter...