The Li+-(H2)n n=1-3 complexes are investigated through infrared spectra recorded in the H-H stretch region (3980-4120 cm-1) and through ab initio calculations at the MP2/aug-cc-pVQZ level. The rotationally resolved H-H stretch band of Li+-H2 is centered at 4053.4 cm-1 [a -108 cm-1 shift from the Q1(0) transition of H2]. The spectrum exhibits rotational substructure consistent with the complex p...

The potential energy surfaces of low-lying states in rhenium tetrahydride (ReH(4)) were explored by using the multiconfiguration self-consistent field (MCSCF) method together with the SBKJC effective core potentials and the associated basis sets augmented by a set of f functions on rhenium atom and by a set of p functions on hydrogen atoms, followed by spin-orbit coupling (SOC) calculations to ...

An accurate and detailed semiempirical intermolecular potential energy surface for (HCl)2 has been determined by a direct nonlinear least-squares fit to 33 microwave, far-infrared and near-infrared spectroscopic quantities using the analytical potential model of Bunker et al. [J. Mol. Spectrosc. 146, 200 (l99l)] and a rigorous four-dimensional dynamical method (described in the accompanying pa...

Comparisons are presented of experimental and theoretical studies of the rotationally inelastic scattering of CD3 radicals with H2 and D2 collision partners at respective collision energies of 680 ± 75 and 640 ± 60 cm(-1). Close-coupling quantum-mechanical calculations performed using a newly constructed ab initio potential energy surface (PES) provide initial-to-final CD3 rotational level (n, ...

Microbial fuel cells (MFCs) are emerging as promising technology for the treatment of wastewaters. The potential energy conversion efficiencies are examined. The rates of energy recovery (W/m3 reactor) are reviewed and evaluated. Some recent data relating to potato-processing wastewaters and a hospital wastewater effluent are reported. Finally, a set of process configurations in which MFCs coul...

Organic molecules are currently investigated as redox species for aqueous low-cost redox flow batteries (RFBs). The envisioned features of using organic redox species are low cost and increased flexibility with respect to tailoring redox potential and solubility from molecular engineering of side groups on the organic redox-active species. In this paper 33, mainly quinone-based, compounds are s...

We theoretically investigated the mechanism of ultrafast nonradiative transition through conical intersections in photoexcited pyrazine by ab initio quantum dynamical calculations. This work was motivated by the recent theoretical and experimental studies that presented conflicting results: the former is the on-the-fly semiclassical surface hopping calculation combined with the time-dependent d...