Many-body calculation of the electric field gradient in the hydrogen molecule

The electric field gradient in the hydrogen molecule has been calculated by diagrammatic many-body perturbation theory (MBPT ) in Gaussian basis sets. The procedure through third order in electron correlation gives a value for the field gradient of 0.34041 a.u., which is 0.8% greater than the accurate value. The result is discussed in terms of the completeness of the basis sets and the convergence of the perturbation expansion.     

Substituted propanes: V. The vibrational spectra,dipole moments and conformations of 1,2-dichloro-, 1-chloro-2-bromo- and 1,2-dibromopropane

The infrared and Raman spectra of 1,2-dichloro-, 1-chloro-2-bromo- and 1,2-dibromopropane were recorded as liquids, in polar and non-polar solvents and in the crystalline state at low temperatures. The infrared spectrum of a high pressure crystal of 1,2-dibromopropane was recorded at ambient temperature. Dipole measurements were carried out in CCl₄ and C₆H₆solutions.Each of the 1,2-dihalopropanes existed as a mixture of three conformers in the liquid state, the one with the halogens in the anti position was in large abundance. Spectral and dipole measurements revealed a comparatively larger concentration of the two polar gauche conformers in polar solvents. All the compounds crystallized in the anti form. The C-halogen stretching vibrations have been interpreted in detail. Vibrational analyses of the anti conformers have been carried out and a tentative assignment of the majority of the gauche bands has been proposed.     

The isolation of erysimoside from the seeds ofErysimum canescens

Chemistry of Natural Compounds -