Electric Field Influence on CO Clathrate Hydrates.

We consider carbon monoxide (CO) confined in the hydrogen-bonded building blocks of sI and sII clathrate hydrates, viz., (5, 56, 56) cages, within the density functional theory-based calculations. We study their response to the applied electric fields in terms of changes in the geometrical parameters, dipole moment, HOMO-LUMO gap, and vibrational frequency shift.

Probing the Electric Field Response of a Water Molecule Confined in Small Carbon Nanocages: A Density Functional Theory Investigation.

We consider a water molecule under tight confinement in the small-sized fullerenes (C , C , C ) within the density functional theory (DFT) calculations with suitable exchange-correlation functionals. Such nanoscopic molecular cages provide an ideal setup to study their characteristic properties not present in the condensed phase. The water molecule entirely loses its feature of typical water when it is confined in small fullerenes of size equal to C or smaller, in which the asymmetric O-H stretching vibration occurs at a lower wavenumber than the symmetric stretching.

Circular current and induced force in a molecular ring junction.

We consider bias-induced circular current in a molecular ring junction. It is natural to define circular current as a component of ring current that acts as a sole source of magnetic flux induced in the ring. Alternatively, the bias-induced circular current can also be determined from the magnetic response of the ring junction to an external flux in the zero-flux limit.

Exploring electric field induced structural evolution of water clusters, (H2O)n [n = 9-20]: density functional approach.

Response of neutral water clusters (H(2)O)(n), n = 9-20, to external uniform dipolar static electric fields is studied for some lowest-energy conformers for each "n" within an energy band of about 9 kcal mol(-1) of their field-free counterparts. We perform density functional theory computations with B3LYP∕6-311++G(2d,2p) model chemistry. Increasing the electric field destabilizes and distorts a cluster by elongating, hence weakening its hydrogen bonds, culminating into a catastrophic structural breakdown beyond a specific threshold field-strength.

Methanol clusters (CH3OH)n, n = 3-6 in external electric fields: density functional theory approach.

Structural evolution of cyclic and branched-cyclic methanol clusters containing three to six molecules, under the influence of externally applied uniform static electric field is studied within the density functional theory. Akin to the situation for water clusters, the electric field is seen to stretch the intermolecular hydrogen bonds, and eventually break the H-bonded network at certain characteristic threshold field values of field strength in the range 0.009-0.

Steady-state current transfer and scattering theory.

The correspondence between the steady-state theory of current transfer and scattering theory in a system of coupled tight-binding models of one-dimensional wires is explored. For weak interwire coupling both calculations give nearly identical results, except at singular points associated with band edges. The effect of decoherence in each of these models is studied using a generalization of the Liouville-von Neuman equation suitable for steady-state situations.

Microsolvation of methyl hydrogen peroxide: ab initio quantum chemical approach.

Methyl hydrogen peroxide (MHP), one of the simplest organic hydroperoxides, is a strong oxidant, with enhanced activity in aqueous ambience. The present study investigates, at the molecular level, the role of hydrogen bonding that is conducive to cluster formation of MHP with water molecules from its peroxide end, with the methyl group remaining hydrophobic for up to five water molecules. Ab initio quantum chemical computations on MHP.

Water clusters (H2O)n, n=6-8, in external electric fields.

Structural evolution of water clusters, (H2O)n, n=6-8, induced by a uniform static external electric field is studied within the density functional theory. The electric field is seen to stretch the intermolecular hydrogen bonds in the water clusters, eventually breaking them at some characteristic threshold value, triggering a conformational transformation to a lower energy. The transformed configurations appear as local minima on the cluster's multidimensional potential energy landscape with the applied field as an extra coordinate.

Electric field effects on aromatic and aliphatic hydrocarbons: a density-functional study.

The influence of a uniform static external electric field on some aliphatic and aromatic molecular species is studied within the density functional theory (DFT) employing the 6-311++G(2d,2p) basis set with B3LYP exchange-correlation prescription. The electric field perturbs the molecular geometry but drastically alters the dipole moments and engenders, to a varying degree, the molecular vibrational Stark effect, i.e.

Interaction of peroxyformic acid with water molecules: a first-principles study.

The present article comprises a theoretical study of structures and energetics of the lowest energy conformers of peroxyformic acid (PFA) and its hydrated variants, viz. PFA..