Bismutine, BiH3, is the least stable of the group15 trihydrides. F. Paneth first detected it in minute traces in 1918 using a radiochemical technique involving Bi2Mg3 [1]. The best preparation method seems to be the one proposed by Amberger in 1961, based on the disproportionation of CH3BiH2 at −45 ◦C[̃2]. This relatively complex synthesis has recently been successfully reproduced and allowed to...

Z. Naturforsch. 60a, 408 – 410 (2005); received March 2, 2005 On the basis of the most recently reported spectroscopic data on vibrational modes in TeCl4 and structural parameters of TeCl4, an estimation of its main force constants complemented with the calculation of mean amplitudes of vibration in a wide temperature range have been performed. Also thermodynamic functions for the ideal gaseous...

Density functional theory has been used to calculate harmonic normal mode vibrational frequencies for unlabeled and isotope-labeled ubisemiquinones in both the gas phase and in several solvents. It is shown that four methoxy group conformations are likely to be present in solution at room temperature. Boltzmann weighted infrared and Raman spectra for the four conformers were calculated, and com...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from the emergence of high-energy vibrational mode due to strong triple bonds at the edges. This mode is visible also in the Raman spectrum. Total vibrational den...

A variational approach for reliably calculating vibrational linear and nonlinear optical properties of molecules with large electrical and/or mechanical anharmonicity is introduced. This approach utilizes a self-consistent solution of the vibrational Schrodinger equation for the complete field-dependent potential-energy surface and, then, adds higher-level vibrational correlation corrections as...