The method for simulating the second moment of the NMR absorption spectrum as a function of temperature is presented. The second moment is first calculated as a function of the number of jumps of rotating molecules or their parts (like methyl groups). This number of jumps is rescaled into the frequency of internal rotation and these frequencies are recalculated into equivalent temperatures. The...

The second moment of 1H NMR absorption spectra was calculated for three samples of [(NH2)2CS]2(C5H5NH)+NO3−, two of which were deuterated at different positions. The calculations were performed for different rotations and oscillations, and for a wide range of frequencies of these motions. These frequencies were then transformed into temperatures resulting in the temperature dependence of the se...

We report on the focusing and guiding of the van der Waals complex formed between benzonitrile molecules (C(6)H(5)CN) and argon atoms in a cold molecular beam using an ac electric quadrupole guide. The distribution of quantum states in the guided beam is non-thermal, because the transmission efficiency depends on the state-dependent effective dipole moment in the applied electric fields. At a s...

It is shown that the truncated multidimensional moment problem is more general than the full multidimensional moment problem.

The electric dipole moments of (H2O)nDCl (n=3-9) clusters have been measured by the beam-deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the microscopic structure of nanoscale solvation. The addition of a DCl molecule to a water cluster results in a strongly enhanced susceptibility. There is evidence for a noti...

Coupling between a magnetic impurity and an external bath can give rise to many-body quantum phenomena, including Kondo and Hund's impurity states in metals, and Yu-Shiba-Rusinov states in superconductors. While advances have been made in probing the magnetic properties of d-shell impurities on surfaces, the confinement of f orbitals makes them difficult to access directly. Here we show that a ...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

Abstract Small palladium clusters in vacuum show pronounced magnetic moments. With the help of Born–Oppenheimer molecular dynamics simulations based on density functional theory, we investigate for paradigmatic examples Pd $$_{13}$$ 13 and $$_8$$ 8 cluster ...

A series of 2-(substituted phenyl)-1H-benzimidazole (1-10) and [2-(substituted phenyl)-benzimidazol-1-yl]-pyridin-3-yl-methanone (11-19) derivatives were synthesized and tested in vitro for their antimicrobial activity. The results of QSAR investigation indicated the importance of molecular descriptors, dipole moment (mu), log of octanol water partition coefficient (logP) and second order molec...