Molecular polarizability anisotropy of cyclopropane

Molecular polarizability anisotropy of some five-membered cyclic imides

0022-2860/$ see front matter 2011 Elsevier B.V. A doi:10.1016/j.molstruc.2011.04.016 ⇑ Corresponding author. E-mail address: [email protected] (O.V. Dipole moments (l), molar Kerr constants (mK) and molecular polarizabilities of several five-membered ring imides and a number of model compounds were measured. Various models for determination of molecular polarizability and mK values wer...

Fast approaches for molecular polarizability calculations.

Molecular polarizability of a molecule characterizes the capability of its electronic system to be distorted by the external field, and it plays an important role in modeling many molecular properties and biological activities. In this paper, a set of fast empirical models have been developed to predict molecular polarizability using two types of approaches. The first type of approaches is base...

Magnetic Anisotropy of Molecular Nanomagnets

The dipole polarizability of the hydrogen molecular ion

The separation of nuclear and electronic motion is the underlying principle of the theory of molecular structure. The theory is challenged by recent measurements of Jacobson et al. [1] of the electric dipole polarizabilities of H2 and D2 which have a precision beyond that obtained in the Born-Oppenheimer approximation. The measurements stimulated the introduction of methods [2–5] that take into...

Derivation of Distributed Models of Atomic Polarizability for Molecular Simulations.

The main thrust of this investigation is the development of models of distributed atomic polarizabilities for the treatment of induction effects in molecular mechanics simulations. The models are obtained within the framework of the induced dipole theory by fitting the induction energies computed via a fast but accurate MP2/Sadlej-adjusted perturbational approach in a grid of points surrounding...