Ab initiointermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes

Abstract

The intermolecular potential energy surface of complex pairing argon with cyanogen molecule (NCCN) was calculated using the coupled cluster with single and double and perturbative triple excitations (CCSD(T)) with aug-cc-pvdz basis set extended with a set of mid-bond (3s3p2d1f1g) functions. The interaction energies were calculated by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The calculated potential energies were fitted to an analytical expression. The calculated Ar-NCCN potential energy surface shows a global minimum at 3.35 Å , the distance between argon and centre of mass of cyanogen, for the T-shaped geometry and two local minimum at distance of 5.54 Å for the linear geometry on one side of cyanogen. Finally, the interaction second virial coefficients were calculated using the fitted potential energy surface and were compared with those obtained by the parameters of the Beattie-Bridgeman equation of states of pure argon and cyanogens fluids, approximately.

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.…”

“…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. 17–28 A vdW molecule is a complex of atoms or molecules held together by weak intermolecular attractions ( i.e. , vdW forces) or hydrogen bonds.…”

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

“…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. ,,− …”

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.…”