We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities--expressed as quadratic and cubic frequency-dependent response functions--are compu...

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

A recently developed method to calculate singlet and triplet gauge-origin]independent magnetic properties of solvated molecules is applied to the study of those parameters that determine an observed nuclear magnetic resonance signal: the magnetizability, the nuclear shieldings, and the indirect spin]spin coupling constants. The solvent is represented by a dielectric medium and the electronic st...

It is pointed out that a common feature of the current density induced in hydrogen bonded systems X-HY-Z by a magnetic field perpendicular to the H-bond is a continuous stagnation line made of (2,0) saddle points. The saddle line cuts the H-bond almost perpendicularly near the bond critical point (BCP). This implies the confinement of the current density within three basins of current delimited...

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbi...