A coupled polarization-matrix inversion and iteration (CPII) method is described to achieve and accelerate the convergence of induced dipoles for condensed phase systems employing polarizable intermolecular potential functions (PIPF). The present PIPF is based on the Thole interaction dipole model in which all atomic pair interactions are considered, including those that are directly bonded cov...

Positron binding to molecules is compared to the analogous electron-molecule bound states. For both, the bound lepton density is diffuse and remains outside the valence shell. Positron binding energies are found to be one to two orders of magnitude larger than those of the negative ions due to two effects: the orientation of the molecular dipole moment allows the positron to approach it more cl...

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

In the present work, DFT calculations are employed to obtain the optimized structures of 4- acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular parameters, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (vers...

A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an ...

Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been e...

The metastable H ∆1 state in the thorium monoxide (ThO) molecule is highly sensitive to the presence of a CP -violating permanent electric dipole moment of the electron (eEDM) [1]. The magnetic dipole moment μH and the molecule-fixed electric dipole moment DH of this state are measured in preparation for a search for the eEDM. The small magnetic moment μH = 8.5(5) × 10−3 μB displays the predict...

We compare a new classical water model, which features Gaussian charges and polarizability (GCPM) with ab initio Car-Parrinello molecular dynamics (CPMD) simulations. We compare the total dipole moment, the total dipole moment distribution, and degree of hydrogen bonding at ambient to supercritical conditions. We also compared the total dipole moment calculated from both the electron density (p...

In order to study isovector dipole response of neutron-rich nuclei, we have applied a time-dependent method of antisymmetrized molecular dynamics. The dipole resonances in Be, B and C isotopes have been investigated. In 10 Be, 15 B, 16 C, collective modes of the vibration between a core and valence neutrons cause soft resonances at the excitation energy Ex = 10 − 15 MeV below the giant dipole r...

The metastable H 3 1 state in the thorium monoxide (ThO) molecule is highly sensitive to the presence of a CP-violating permanent electric dipole moment of the electron (eEDM) [E. R. Meyer and J. L. Bohn, Phys. Rev. A 78, 010502 (2008)]. The magnetic dipole moment μH and the molecule-fixed electric dipole moment DH of this state are measured in preparation for a search for the eEDM. The small m...