Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there no unique way partition total electron density into individual molecular contributions. The prevailing method circumvent this problem use maximally localized Wannier functions, which perform a unitary transformation of occupied orbitals by minimizing spread function Boys. Here we revisit using d...

The ability to deflect neutral polar molecules present in supersonic molecular beams using inhomogeneous electric fields is a consequence of these molecules possessing a dipole moment. As a dipole moment is inherently a quantum state-dependent feature, it can thus be exploited to allow spatial separation of neutral molecules in different quantum states. In this report, the Stark interaction was...

Switchable organic molecules adsorbed on a silicon surface combine the flexibility and the low cost of molecular electronic devices with the sophistication of modern silicon technology. The first step towards creating such hybrid devices is the formation of regular, ordered patterns of molecules on a silicon surface. A stepped Si surface passivated by a sub-monolayer of gold is found to provide...

A classical interaction model for the calculation of molecular polarizabilities has been investigated. The model is described by atomic capacitancies, polarizabilities, and a parameter related to the size of the atom, where one set of parameters has been employed for each element. The model has been parameterized for the elements H, C, N, O, F, and Cl from quantum chemical calculations of the m...

2014 A microscopic model of cholesteric polypeptide liquid crystals is proposed Polypeptide molecules may form 03B1-helix conformations. It is assumed that such molecules have uniformly distributed electric dipoles along the long axes of molecules. The directions of the dipoles are assumed to be perpendicular to the long axes and rotate uniformly along the long axes. It is assumed that the móle...