Calculation of intermolecular potentials for H 2 H 2 and H 2 O 2 dimers ab initio and prediction of second virial coefficients

Van, Tat Pham; Deiters, Ulrich K.

doi:10.1016/j.chemphys.2015.05.025

Cited by 16 publications

(3 citation statements)

References 39 publications

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“…The ratio π/π is exactly the quantity entering into the acceptance probability of the configuration, as given by Eq. (12), and the plotted ratio is a major component of its deviation from unity. For ease of explanation, we define "closeness" between the two distributions as the deviation of y ≡ π (1) /π (1) from unity, which is marked by a horizontal line at y = 1 in Figs.…”

Section: B Orientation Algorithm Performancementioning

confidence: 95%

“…However, steady progress is being made. [6][7][8][9][10][11][12] Almost all ab initio potentials involve solving the electronic Schrödinger equation using the Born-Oppenheimer approximation. Under this approximation, the motion of the nucleus is considered very slow when compared to the electrons, and therefore all the nuclei are assumed to be fixed at certain locations when solving the electronic structure.…”

Section: Introductionmentioning

confidence: 99%

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Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

Subramanian

Schultz

Kofke

2017

The Journal of Chemical Physics

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We develop an orientation sampling algorithm for rigid diatomic molecules, which allows direct generation of rings of images used for path-integral calculation of nuclear quantum effects. The algorithm treats the diatomic molecule as two independent atoms as opposed to one (quantum) rigid rotor. Configurations are generated according to a solvable approximate distribution that is corrected via the acceptance decision of the Monte Carlo trial. Unlike alternative methods that treat the systems as a quantum rotor, this atom-based approach is better suited for generalization to multi-atomic (more than two atoms) and flexible molecules. We have applied this algorithm in combination with some of the latest ab initio potentials of rigid H 2 to compute fully quantum second virial coefficients, for which we observe excellent agreement with both experimental and simulation data from the literature.

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Section: B Orientation Algorithm Performancementioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

Subramanian

Schultz

Kofke

2017

The Journal of Chemical Physics

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“…The accuracy of the property predictions may be as good or better than experimental measurements for some properties, such as virial coefficients and heat capacities of simple diluted gases, cf. [50,51], and gasphase enthalpies of formation, cf. [52].…”

Section: Property Predictionmentioning

confidence: 99%

Validation of thermophysical data for scientific and engineering applications

Diky

Bazyleva

Paulechka

et al. 2019

The Journal of Chemical Thermodynamics

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High quality thermophysical property data are essential to many scientific and engineering applications. These data are produced at a high rate and are affected by a range of experimental and reporting error sources that often exceed stated uncertainties. As a result, critical evaluation is required to establish the limits of reliability in a quantified way. The present work describes reporting recommendations and property data validation methods developed and applied at the Thermodynamics Research Center at NIST through the use of the ThermoData Engine (TDE; SRD 103a/b) software. Examples are provided with an emphasis on various consistency checks, which may include the use of equations of state (EOS).

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Diagram of vapor‐liquid equilibria for n‐pentane using hybrid Gibbs ensemble Monte Carlo simulation

Nhung

Tất

2020

Vietnam Journal of Chemistry

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In this paper we report the simulation results using the 5‐site Lennard‐Jones potential function obtained from ab initio interaction energy for n‐pentane at level of theory CCSD(T)/aug‐cc‐pVTZ. The hybrid Gibbs ensemble Monte Carlo (HGEMC) simulation was performed under the same initial conditions for boxes 1 and 2 with 60 molecules and a density of 0.130 g /cm3. The HGEMC simulation was implemented with 106 epochs and value of Cutoff_Radius 10Å. The simulation temperature was varied from 100 to 450 K. The thermodynamic results of the vapor‐liquid equilibria derived from HGEMC‐NVT simulation are consistent with experimental data and other calculation methods.

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Calculation of intermolecular potentials for H 2 H 2 and H 2 O 2 dimers ab initio and prediction of second virial coefficients

Cited by 16 publications

References 39 publications

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

Validation of thermophysical data for scientific and engineering applications

Diagram of vapor‐liquid equilibria for n‐pentane using hybrid Gibbs ensemble Monte Carlo simulation

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