A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

Hu, Yun; Yuan, Tao; Zhu, Hua

doi:10.1016/j.comptc.2014.12.026

Cited by 8 publications

(2 citation statements)

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“…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. ,,− …”

Section: Introductionmentioning

confidence: 99%

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

Sadeghi

Nemati‐Kande

2023

J. Phys. Chem. A

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The intermolecular potential energy surface (PES) of the Ar•••HCl complex was calculated at the RCCSD(T)/aug-cc-pvQz-BF level of theory. The obtained potential was expanded in terms of Legendre polynomials and fitted to a mathematical model. The fitting results are highly correlated with the ab initio PES data with SD = 5.9 × 10 −3 cm −1 and average absolute deviation (AAD) = 4.0 × 10 −6 cm −1 . The interaction second virial coefficients (B 12 ) in the temperature range of 190−480 K were calculated by considering classical and first quantum corrections and compared with the available experimental data. A reasonable agreement with the experimental and calculated B 12 was obtained. The PES was also used to obtain the rovibrational energy levels, and the spectroscopic rovibrational constants were obtained. It was found that the D 0 values differ ∼2.25 cm −1 from the experimental values of the ground rovibrational state. Furthermore, the obtained potential was used to calculate the transport and relaxation properties using full quantum close-coupling (CC) formalism and the classical kinetic theory methods based on the Mason−Monchik approximation (MMA). It was found that the deviation between MMA and CC calculations is increased with increasing the temperature due to the higher influence of the rotational degrees of freedom on the transport properties. Also, the contribution of the inelastic (off-diagonal) transitions for diffusion coefficient is higher than the viscosity. Furthermore, the classical molecular dynamics simulations were performed using LJ(12,6) and Vashishta models, to calculate the interaction diffusion and viscosity coefficients, and compared with the results of the full quantum CC calculations. The obtained results confirm that the Vashishta model is better fitted to the ab initio potentials and is more accurate than LJ(12,6) in calculation of the diffusion coefficients.

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Section: Introductionmentioning

confidence: 99%

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

Sadeghi

Nemati‐Kande

2023

J. Phys. Chem. A

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“…Examining the solvation of neutral polyatomic linear molecules, such as CO 2 , CS 2 , OCS, N 2 O, HCN, C 2 H 2 , and CNCCH by rare-gas atoms, Rg = He, Ne, Ar, Kr, and Xe, is certainly not a new research topic; a significant amount of structural and spectroscopic information has been gathered for these systems, both via experimental and computational means. – Many experimental investigations focusing on the interactions of CO 2 , OCS, ,, and N 2 O with bosonic 4 He atoms have been conducted to understand the so-called microscopic superfluidity phenomenon. , This effect may also be present in charged species, though it has not been probed experimentally.…”

Section: Introductionmentioning

confidence: 99%

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

Tóbiás,

Simkó,

Császár

2023

J. Chem. Theory Comput.

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2018

Noble Gas Chemistry

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A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

Cited by 8 publications

References 53 publications

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

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

Unusual Dynamics and Vibrational Fingerprints of van der Waals Dimers Formed by Linear Molecules and Rare-Gas Atoms

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