The electric dipole moment of OCS has been determined by measuring pure Stark transitions with molecular‐beam electric resonance methods. The value obtained is 0.71521 ± 0.00020 D, which is in disagreement with a previous measurement of 0.7124 ± 0.0002 D.

Electric Dipole Moment of Carbonyl Sulfide

An attempt is made to refine the classical concept of molecular structure in the light of quantum theory It is argued that a definite molecular structure can only be associated with quantum states that are intrinsically time-dependent and therefore need not manifest the full symmetry implied by the relativity principle; conversely if a molecule is definitely observed in an eigenstate of its associated molecular Schrodinger equation, a molecular structure description is inappropriate The theme of the article is illustrated with examples drawn from spectroscopy, dielectric phenomena, electron scattering, stereoisomerism and optical activity

Quantum theory and molecular structure

Nitrile or cyano-based compounds have aroused interest in high performance battery electrolyte fields due to their unique characteristics such as a high dielectric constant, high anodic oxidization potential and favorable interaction with lithium ions. Particularly, owing to the presence of a unique plastic-crystalline phase, succinonitrile/salt-based solid electrolytes possess an ultra high ionic conductivity of more than 10−3 S cm−1 at room temperature. Herein, recent progress in nitrile-based polymer electrolytes has been reviewed in terms of their potential application in flexible, solid-state or high voltage lithium batteries. Factors affecting the ionic conductivity of nitrile-based electrolytes have also been summarized. We hope that fresh and established researchers can obtain a clear perspective of nitrile based polymer electrolytes and our mini review can spur more extensive interest for the exploration of high performance batteries.

Progress in nitrile-based polymer electrolytes for high performance lithium batteries

A simple intermolecular potential function has been devised to yield good thermodynamic and structural results for liquid acetonitrile The function was tested in Monte Carlo statistical mechanics simulations for the liquid at temperatures of 25°C and 70°C at 1 atm. The average errors in the computed densities and heats of vaporization are 1–2 per cent. The structural results are presented by means of radial distribution functions and dipole-dipole correlation functions, and compared with prior findings. In addition, the importance of the electrostatic interactions in determining the liquid's structure is illustrated by the results of a simulation at 25°C with the partial charges set to zero.

Monte Carlo simulations of liquid acetonitrile with a three-site model

A six site potential model has been developed for liquid acetonitrile, based on atomic interaction parameters taken from studies of other liquids and partial charges derived by ab initio calculations. When used in molecular dynamics simulations, the model yields results in good agreement with experimental data on the thermodynamics, structure, self diffusion coefficients and reorientational correlation times of the liquid.

P. Alston Steiner

Papers

Precision measurement of dipole moments and other spectral constants of normal and deuterated methyl fluoride and methyl cyanide