Polarizability of Pyruvate Anion in Small Water Clusters

Pyruvate anion is important in a broad array of physicochemical processes ranging from glucose homeostasis to atmospheric reactions. However, the electronic polarizability of the moiety has not been investigated extensively. We present theoretical results from electronic structure calculations on the static and dynamic polarizability of microhydrated pyruvate anions. These investigations were carried out with the CH3COCOO[Formula: see text]n H2O clusters ([Formula: see text]–9) to mimic microhydration conditions. These density functional theory calculations were carried out at the B3LYP/aug-cc-PVTZ level to uncover the optimal geometry of the anion water cluster. Sadlej basis set functions with the B3LYP functional were used to calculate the static and dynamic polarizabilities. Multiple simulated annealing simulations were carried out to discover additional low-lying minima. It is observed that the electronic polarizability varies linearly with the size of the hydrated cluster. Expressions that describe the relationship between the dynamic polarizability and the field frequency are provided for each cluster.

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

Tune-out wavelengths for helium-like ions in plasma environments

We investigate the influence of model plasma environments on the tune-out wavelengths for helium-like ions based on the Debye–Hückel shielding approach to plasma modeling. The dynamic polarizability for the lowest singlet and triplet S-states of the helium-like ions (Z = 3–8) for various screening parameters are calculated using correlated exponential wave functions within the framework of pseudostates summation method. Frequency-dependent polarizability for the 2 3S state; energies for the 1 1S → 2 1P and 2 3S → 2 3P transitions; tune-out wavelengths for the 1 1S and 2 3S states as functions of screening parameter, are reported. For the unscreened cases, our results are in agreement with the available theoretical and experimental predictions.