Accurate three-dimensional intermolecular potential of the He–MgH complex

Calculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mechanical Kinetic Theory Results with Molecular Dynamics Simulations

“…Results of MD Simulations Using the LJ(6)(7)(8)(9)(10)(11)(12) Potential Developed in This Study for the Ar•••HCl vdW Complex a 12 can be related to the better fitting of the ab initio potentials, compared to the LJ(12,6).…”

“…In the last few decades, the interest of the researchers to investigate the intermolecular potential energy surface (PES) for van der Waals (vdW) complexes of rare gases (Rg) and small linear molecules has increased considerably. − Within these vdW complexes, the Ar···HCl complex is a principal model in the investigation of the anisotropy of the intermolecular forces. − Several PESs for this vdW complex have been reported employing different experimental and theoretical methods. ,,− …”

PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations

“…[14][15][16] Recently, there has been increasing interest in the calculation of the interaction potential energy surface (PES) of small structures, including atom-diatom van der Waals (vdW) complexes. [17][18][19][20][21][22][23][24][25][26][27][28] A vdW molecule is a complex of atoms or molecules held together by weak intermolecular attractions complexes, and the transport and relaxation properties were computed by implementing different classical and quantum mechanical approaches.…”

Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO2 complex using a new PES

“…Nowadays, the study of the van der Waals (vdW) complexes and their potential energy surface (PES) is a significant part of the investigations of researchers because the vdW interactions are the fundamental interactions between molecular structures. 3–11 CO 2 -containing vdW complexes are important owing to their essential role in the earth atmosphere, 12–20 and some researchers have proposed various PESs for He⋯CO 2 vdW complex. 2,12,21–32…”

“…Nowadays, the study of the van der Waals (vdW) complexes and their potential energy surface (PES) is a significant part of the investigations of researchers because the vdW interactions are the fundamental interactions between molecular structures. [3][4][5][6][7][8][9][10][11] CO 2 -containing vdW complexes are important owing to their essential role in the earth atmosphere, [12][13][14][15][16][17][18][19][20] and some researchers have proposed various PESs for HeÁ Á ÁCO 2 vdW complex. 2,12,[21][22][23][24][25][26][27][28][29][30][31][32] Parker et al 12 suggested one of the first feasible PESs for the HeÁ Á ÁCO 2 complex through a combination of an electron gas model and vdW terms.…”