Search results for "van der Waals interaction"
showing 4 items of 4 documents
Natural optical anisotropy of h-BN: Highest giant birefringence in a bulk crystal through the mid-infrared to ultraviolet range
2018
The giant birefringence of layered h-BN was demonstrated by analyzing the interference patterns in reflectance and transmittance measurements in the mid-infrared to the deep ultraviolet energy range. The refractive index for polarization perpendicular to the c axis is much higher than the refractive index for polarization parallel to the c axis, and it displays a strong increase in the ultraviolet range that is attributed to the huge excitonic effects arising from the unique electronic structure of h-BN. Thus, h-BN is shown to exhibit a giant negative birefringence that ranges from -0.7 in the visible to -2 in the deep ultraviolet close to the band gap. The electronic dielectric constants f…
Casimir-Polder force density between an atom and a conducting wall
2007
In this paper we calculate the Casimir-Polder force density (force per unit area acting on the elements of the surface) on a metallic plate placed in front of a neutral atom. To obtain the force density we use the quantum operator associated to the electromagnetic stress tensor. We explicitly show that the integral of this force density over the plate reproduces the total force acting on the plate. This result shows that, although the force is obtained as a sum of surface element-atom contributions, the stress-tensor method includes also nonadditive components of Casimir-Polder forces in the evaluation of the force acting on a macroscopic object.
Structure and IR Spectroscopic Properties of HNCO Complexes with SO
2021
FTIR spectroscopy was combined with the matrix isolation technique and quantum chemical calculations with the aim of studying complexes of isocyanic acid with sulfur dioxide. The structures of the HNCO⋯SO2 complexes of 1:1, 1:2 and 2:1 stoichiometry were optimized at the MP2, B3LYPD3, B2PLYPD3 levels of theory with the 6-311++G(3df,3pd) basis set. Five stable 1:1 HNCO⋯SO2 complexes were found. Three of them contain a weak N-H⋯O hydrogen bond, whereas two other structures are stabilized by van der Waals interactions. The analysis of the HNCO/SO2/Ar spectra after deposition indicates that mostly the 1:1 hydrogen-bonded complexes are present in argon matrices, with a small amount of the van de…
Matrix Isolation FTIR and Theoretical Study of Weakly Bound Complexes of Isocyanic Acid with Nitrogen.
2021
Weak complexes of isocyanic acid (HNCO) with nitrogen were studied computationally employing MP2, B2PLYPD3 and B3LYPD3 methods and experimentally by FTIR matrix isolation technique. The results show that HNCO interacts specifically with N2. For the 1:1 stoichiometry, three stable minima were located on the potential energy surface. The most stable of them involves a weak, almost linear hydrogen bond from the NH group of the acid molecule to nitrogen molecule lone pair. Two other structures are bound by van der Waals interactions of N⋯N and C⋯N types. The 1:2 and 2:1 HNCO complexes with nitrogen were computationally tracked as well. Similar types of interactions as in the 1:1 complexes were …