Related papers: Long-Range Complex in the HC3N + CN Potential Ener…
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance…
The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the minimum energy path. One channel, leading to C4N2…
The van der Waals atom-surface attraction, scaling as C3 z-3 for z the atom-surface distance, is expected to be valid in the distance range 1-1000 nm, covering 8-10 orders of magnitudes in the interaction energy. A Cs vapour nanocell allows…
We generalize derivation of partition functions of the grand canonical ensemble for the multicomponent van der Waals gas of interacting particles by hardcore potentials to the case of the attractive large-distance mean field. The formulas…
We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. Chem. Phys. 123, 184302 (2005)]. The surface for the quintet…
Vertically stacked van der Waals structures are promising platforms that enable layer engineering, opening new avenues for the quantum control of elementary excitations, including optically generated bound electron-hole pairs. Here we…
We present fully ab-initio calculations of van der Waals coefficients for two different situations: i) the interaction between hydrogenated silicon clusters; and ii) the interactions between these nanostructures and a non metallic surface…
We studied the van der Waals interactions of two finite, solid, cylindrical rods at arbitrary angle and position with respect to each other. An analytic interpolative formula for the interaction potential energy is constructed, based on…
Collisional excitation of light hydrides is important to fully understand the complex chemical and physical processes of atmospheric and astrophysical environments. Here, we focus on the NH(X3{\Sigma}-)-Ar van der Waals system. First, we…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
We present a 3D isotropic ab initio three-body (para-H$_2$)$_3$ interaction potential energy surface (PES). The electronic structure calculations are carried out at the correlated coupled-cluster theory level, with single, double, and…
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3…
The analytical expressions for the van der Waals potential energy and force between two crossed carbon nanotubes are presented. The Lennard-Jones potential for two carbon atoms and the method of the smeared out approximation suggested by…
The van der Walls interaction between a carbon nanotubes sheet (CNTS) and a rare gas atom, is studied using both atomistic and continuum approaches. We present analytical expressions for the van der Waals energy of continuous nanotubes…
New calculations for rotational excitation of cyanoacetylene by collisions with hydrogen molecules are performed to include the lowest 38 rotational levels of HC3N and kinetic temperatures to 300 K. Calculations are based on the interaction…
We analyze the quantum-mechanical rotational excitation/de-excitation spectrum and cross sections of CN molecules during low and high-energy collisions with protons, H+. The problem is of significant importance in astrophysics of the early…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
A convenient scheme is presented for calculating potential energy of van der Waals interacting bilayer graphene and other similar 2D compounds. It is based on the notion of the existence of two types of local symmetry of carbon atoms…
A four-dimensional potential energy surface for the interaction between He and HCN with vibrational bending is presented. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a…