Ab initio study of the second positive system of N2 at high temperature

Cheng, Xinlu

doi:10.1016/j.comptc.2021.113158

Cited by 4 publications

(1 citation statement)

References 27 publications

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“…To this end, a spectrally accurate linelist has been generated for the second positive band system. Ab initio potential energy curves (PECs) and the transition dipole moment (TDM) from Ni and Cheng [1] have been used to calculate new electronic-vibrational transition moments, extending up to v = 29 for the B 3 Π g , using the DUO program. Spectral constants from Western et al [2] and Roux et al [3] have been compiled along with the new electronic-vibrational transition moments in PGOPHER software to generate the new linelist.…”

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confidence: 99%

A New Line List for the N2 Second Positive System

Jans

2023

Proceedings of the 2023 International Symposium on Molecular Spectroscopy

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The second positive system (C 3 Π u -B 3 Π g ) for N 2 has been widely used for optical diagnostics in plasma systems, hypersonic environments, and astrophysics. To this end, a spectrally accurate linelist has been generated for the second positive band system. Ab initio potential energy curves (PECs) and the transition dipole moment (TDM) from Ni and Cheng [1] have been used to calculate new electronic-vibrational transition moments, extending up to v = 29 for the B 3 Π g , using the DUO program. Spectral constants from Western et al. [2] and Roux et al. [3] have been compiled along with the new electronic-vibrational transition moments in PGOPHER software to generate the new linelist. Comparisons to experimental data and the SpecAir software have been used to validate the new linelist.

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confidence: 99%

A New Line List for the N2 Second Positive System

Jans

2023

Proceedings of the 2023 International Symposium on Molecular Spectroscopy

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Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method

Xu,

Lu,

Zhong

et al. 2024

Int J of Quantum Chemistry

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Diatomic molecules , are common compositions in plasmas using the helium as the working gas, and play key roles in quenching O2 and N2. However, the potential energy curve (PEC) of the first state obtained at the CASSCF level of theory is not accuracy and data of higher excited states of are lacking. Here, we calculated PECs of four excited states of and nine lowest electronic states of by employing CASSCF+MRCI/Aug‐cc‐pV5Z and CCSD(T)/Aug‐cc‐pV5Z level of theory with sample internuclear distance interval of 0.005 Å. PECs were extrapolated to the complete basis sets. There are double local maxima in PECs of three excited states , , . The machine learning method based on the Gaussian process was used to interpolate and extrapolate the PECs, and then vibrational wave functions are solved numerically. This ab initio investigation provided rotational‐vibrational constants and new data for experimental research in the future.

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Rovibronic molecular line list for the N2(C3Πu−B
Jans
2024
Journal of Quantitative Spectroscopy and Radiative Transfer
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Ab initio study of the second positive system of N2 at high temperature

Cited by 4 publications

References 27 publications

A New Line List for the N2 Second Positive System

A New Line List for the N2 Second Positive System

Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method

Rovibronic molecular line list for the N2(C3Πu−B
Jans
2024
Journal of Quantitative Spectroscopy and Radiative Transfer
2
0
0
0
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Ab initio study of the second positive system of N2 at high temperature

Cited by 4 publications

References 27 publications

A New Line List for the N2 Second Positive System

A New Line List for the N2 Second Positive System

Ab initio investigation of potential energy curves of He2, He2+, and extrapolation by the machine learning method

Rovibronic molecular line list for the N2(C3Πu−BJans 2024Journal of Quantitative Spectroscopy and Radiative Transfer2000View full textAdd to dashboardCite

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Ab initio investigation of potential energy curves of He₂, He₂⁺, and extrapolation by the machine learning method

Rovibronic molecular line list for the N2(C3Πu−B
Jans
2024
Journal of Quantitative Spectroscopy and Radiative Transfer
2
0
0
0
View full text Add to dashboard Cite