Thermodynamic properties of vanadium and cobalt argide ions, VAr<sup>+</sup>and CoAr<sup>+</sup>

Maltsev, M. A.; Куликов, А. Н.; Морозов, И. В.

doi:10.1088/1742-6596/774/1/012023

Cited by 13 publications

(12 citation statements)

References 7 publications

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“…The energy levels obtained by the LEVEL code were filtered according to the special algorithm. 8 Since the model of interatomic interaction potential is not harmonic and the rotation of molecules plays an important role in the energy spectrum, the energy levels of the molecule are represented as…”

Section: Methodsmentioning

confidence: 99%

“…Using the fitted potential curves, the vibrational‐rotational spectrum was calculated by the LEVEL code 27 for each electronic state. The energy levels obtained by the LEVEL code were filtered according to the special algorithm 8 . Since the model of interatomic interaction potential is not harmonic and the rotation of molecules plays an important role in the energy spectrum, the energy levels of the molecule are represented as

E_{v, J} = T_{v, J} + B_{v, J} J (J + 1) - D_{v, J} J {((), J goodbreak+ 1)}^{2} + H_{v, J} J {((), J goodbreak+ 1)}^{3} + \dots,

where the molecular parameters B v , J , D v , J , H v , J , and so forth, depend not only on the vibrational number v , but also on the rotational number J .…”

Section: Methodsmentioning

confidence: 99%

“…Experimental data for the electronic spectrum and structure of the ArN molecule is missing in the literature, therefore all the results were obtained exclusively from our ab initio calculations. The methods of CASSCF (13,8) and MRCI+Q with "aug-cc-pwcVTZ" basis T A B L E 6 Thermodynamic functions of ArN. Taking the spin-orbit and spin-spin interactions into account, nine different potential curves were obtained in total for the above mentioned terms with the excitation energy less than 95,000 cm À1 (see Figure 4).…”

Section: Interaction Potentials and Thermodynamic Functions Of Arnmentioning

confidence: 99%

“…Using these potential curves, the stationary Schrödinger equation can be solved numerically to obtain the rovibronic energy spectrum, the partition function, and the corresponding thermodynamic functions. This method was used 8–11 to calculate the thermodynamic properties of ArV + , ArCo + , Ar 2 ,

{Ar}_{2}^{+}

, ArO, ArO + , ArH, and ArH + . The calculation results were added to the thermodynamic database on the properties of individual substances IVTANTERMO 12,13 …”

Section: Introductionmentioning

confidence: 99%

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Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺

et al. 2023

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Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to the complexity of experimental observations. In this work, the ab initio simulations are performed to obtain the interatomic interaction potentials for the ground and excited states of ArN and ArN+. Using these potentials, the vibrational‐rotational partition functions and thermodynamic properties in the gas phase are calculated for these molecules at the temperature range of 298.15–10,000 K. The errors of the thermodynamic functions associated with the approximation of interatomic interaction potentials are estimated.

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Section: Methodsmentioning

confidence: 99%

E_{v, J} = T_{v, J} + B_{v, J} J (J + 1) - D_{v, J} J {((), J goodbreak+ 1)}^{2} + H_{v, J} J {((), J goodbreak+ 1)}^{3} + \dots,

where the molecular parameters B v , J , D v , J , H v , J , and so forth, depend not only on the vibrational number v , but also on the rotational number J .…”

Section: Methodsmentioning

confidence: 99%

Section: Interaction Potentials and Thermodynamic Functions Of Arnmentioning

confidence: 99%

{Ar}_{2}^{+}

, ArO, ArO + , ArH, and ArH + . The calculation results were added to the thermodynamic database on the properties of individual substances IVTANTERMO 12,13 …”

Section: Introductionmentioning

confidence: 99%

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Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺

et al. 2023

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“…year, Maltsev et al calculated the internal partition functions for VAr þ and CoAr þ , then obtained the thermodynamic functions [8]. In 2017, Fu et al used the variational algebraical method (VAM) to obtain the full set of vibrational energy levels, the molar internal energies, the molar entropies and the vibrational heat capacities of SO [9].…”

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

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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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Characterizing electronic states and spectra in transition metal-rare gas diatomic cations: The cases of VAr+ and VKr+

Romeu

Melo

Ornellas

2022

Journal of Quantitative Spectroscopy and Radiative Transfer

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Thermodynamic properties of vanadium and cobalt argide ions, VAr⁺and CoAr⁺

Cited by 13 publications

References 7 publications

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺

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

Characterizing electronic states and spectra in transition metal-rare gas diatomic cations: The cases of VAr+ and VKr+

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Thermodynamic properties of vanadium and cobalt argide ions, VAr+and CoAr+

Cited by 13 publications

References 7 publications

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+

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

Characterizing electronic states and spectra in transition metal-rare gas diatomic cations: The cases of VAr+ and VKr+

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Product

Resources

About

Thermodynamic properties of vanadium and cobalt argide ions, VAr⁺and CoAr⁺

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺

Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN⁺