Study on macroscopic thermodynamic properties of <scp>ClO</scp> molecule based on the improved <scp>Hulburt</scp>–<scp>Hirschfelder</scp> potential energy function

Fan, Qunchao; Wen, Lin; Jian, Jun; Fan, Zhixiang; Li, Huidong; Fu, Jia; Ma, Jie; Xie, Feng

doi:10.1002/qua.27053

Cited by 2 publications

(3 citation statements)

References 27 publications

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“…In 2021, Pan et al applied the first‐principles to study the thermodynamic properties of

C r - S i

[13]. In 2022, Fan et al calculated the macroscopic thermodynamic properties of

C l O

by the improved Hulburt‐Hirschfelder potential energy function [14].…”

Section: Introductionmentioning

confidence: 99%

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Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm

Yang

Wei

et al. 2023

Int J of Quantum Chemistry

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An integrated approach combing density functional theory (DFT) and machine learning algorithm (MLA) is proposed here to obtain the molar heat capacities and entropies of diatomic macroscopic gasses with high quality. The DFT approach takes care of the main physical effects, while machine learning takes care of the intricate details it leaves out. After machine learning algorithm correction, a complete set of accurate prediction of vibrational energy spectrum is obtained, which is better than the results of DFT methods in accuracy. And then it is used to replace the vibrational part in the ro‐vibrational energy calculated by DFT to obtain the rectified ro‐vibrational energy. Furthermore, through the quantum ensemble theory, the thermodynamic properties of the macroscopic gas are calculated by the predicted ro‐vibrational energy spectrum, and are modified again by the machine learning algorithm. The study of the HCl and HBr system show that, compared with CCSD(T)/cc‐pV5Z and the improved variational algebraical method, the macroscopic thermodynamic properties calculated by this work in the temperature range of 300–6000 K are the closest to the experimental values. The relative error is less than 1% at each temperature.

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“…In 2021, Pan et al applied the first‐principles to study the thermodynamic properties of

C r - S i

[13]. In 2022, Fan et al calculated the macroscopic thermodynamic properties of

C l O

by the improved Hulburt‐Hirschfelder potential energy function [14].…”

Section: Introductionmentioning

confidence: 99%

“…In 2022, Fan et al calculated the macroscopic thermodynamic properties of ClO by the improved Hulburt-Hirschfelder potential energy function [14].…”

mentioning

confidence: 99%

Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm

Yang

Wei

et al. 2023

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Recently, a preliminary improved Hulburt-Hirschfelder (IHH) APEF is proposed [20], where the goal is to reach the optimal value of the adjustable parameter λ for the APEF construction, and it accomplished good results in simulating the PECs for the ground electronic states of HF and HCl. Whereas, there is a shortcoming that a small non-physical barrier appears in the asymptotic and dissociation region of the IHH curves of some molecules (e.g., ClO [21]). This unphysical barrier may lead to incorrect eigenvalues of vibrational energy derived by solving the Schrӧdinger equation.…”

Section: Introductionmentioning

confidence: 99%

A variationally improved Hulburt-Hirschfelder analytical potential energy function for diatomic molecules

Tian

Fan

et al. 2023

Phys. Scr.

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In this paper, a variationally improved Hulburt-Hirschfelder (VIHH) analytical potential energy function (APEF) is presented and tested. The VIHH potential is composed of the remedy function Λ(r) and the improved Hulburt-Hirschfelder (IHH) APEF which possesses the same explicit parameters (D_e,〖 ω〗_e,ω_e x_e,〖 B〗_e,α_e,r_e) with VIHH potential. Potential energy curves (PECs) for the ground electronic states of HI, HBr and KLi molecules have been modeled by the VIHH analytical potential, and it suggests that the VIHH potential is in good agreement of Rydberg-Klein-Rees (RKR) potential points and is superior to the original Hulburt-Hirschfelder (HH) potential, IHH potential and Morse potential, especially in the dissociation and the long-range region. The vibrational energy levels for the ground electronic state of the HI, HBr, and KLi molecules are obtained by numerically solving the radial Schrödinger equation using the LEVEL program for the case of the Morse potential, HH potential, IHH potential and the VIHH potential functions. The comparison for both vibrational energy levels and VIHH potential functions shows better agreement with the experimental data than the other potential functions. Comparing with IHH potential, the VIHH potential which included the remedy function Λ(r) has better physical behavior in the long-range region and the Λ(r) is effective for vanishing the invalid barrier.

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Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function

Cited by 2 publications

References 27 publications

Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm

Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm

A variationally improved Hulburt-Hirschfelder analytical potential energy function for diatomic molecules

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