Related papers: Interactions between the Molecules of Different Fu…
We report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
With the help of a two-dimensional model we study rolling lubrication by circular (2D fullerenes) molecules for a wide range of parameters. The conditions under which microscopic rolling friction may be effective are identified and related…
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and…
The spatial distributions of electric charges forming the C60 shell have been analyzed with the Poisson equation. It has been shown that the modification of formulas for the rectangular-potential-well as a model potential of the C60 shell…
We study the electronic states of isolated fullerene anions C$^{n-}_{60}$ ($1\le n \le 6$) taking into account the effective interaction between electrons due to exchange of intramolecular phonons. If the vibronic coupling is strong enough…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The interaction of a bulk electron with conducting surfaces is studied by means of Bohm-Pines transformation in the second quantization formalism. The effective interaction potentials are obtained for the case of one plane and two plane…
For the interactions between a He($2 ^3S$) atom and a He($2 ^3P$) atom for like isotopes, we report perturbation theoretic calculations using accurate variational wave functions in Hylleraas coordinates of the coefficients determining the…
We present semiempirical calculations of long-range van der Waals interactions for two interacting metastable rare-gas atoms Ne through Xe. Dispersion coefficients $C_6$ are obtained for homonuclear molecular potentials asymptotically…
We study thermodynamic properties of the high-temperature modification of fullerites on the basis of the Girifalco intermolecular potential. In the present work, using the Lindemann's melting criterion we estimate a possible melting curve…
Using the general expressions for level shifts obtained from the master equation for a small system interacting with a large one considered as a reservoir, we calculate the dispersive potentials between an atom and a wall in the dipole…
High spin magnetic molecules are promising candidates for quantum information processing because they intrinsically have multiple sublevels for information storage and computational operations. However, due to their susceptibility to the…
We report an accurate study of interactions between Benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory (DFT) using different…
If quantum interference patterns in the hearts of polycyclic aromatic hydrocarbons (PAHs) could be isolated and manipulated, then a significant step towards realizing the potential of single-molecule electronics would be achieved. Here we…
We consider a coarse graining of NN interactions in coordinate space very much in the spirit of the well known Vlowk approach. To this end we sample the interaction at about the minimal de Broglie wavelength probed by NN scattering below…
This paper builds on two previous works, Lindgren et al. J. Comp. Phys. 371, 712-731 (2018) and Quan et al. arXiv:1807.05384 (2018), to devise a new method to solve the problem of calculating electrostatic interactions in a system composed…
We study the effective chiral interaction between molecules arising from quantum dispersion interactions within a model in which a) the dominant excited states of a molecule form a band whose width is small compared to the average…
The object of this study is a cell model with Curie-Weiss interaction potential. We have already proved the possibility of a mathematically rigorous transition from a continuous system of interacting particles to such a model and made an…
The ground-state magnetic response of fullerene molecules with up to 36 vertices is calculated, when spins classical or with magnitude $s=\frac{1}{2}$ are located on their vertices and interact according to the nearest-neighbor…