Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride

Tian, Hongrui; Fan, Zhixiang; Wang, Zhengrong; Fan, Qunchao; Ye, Zongbiao; Gou, Fujun; Wei, Jianjun

doi:10.1016/j.saa.2023.123381

Cited by 3 publications

(2 citation statements)

References 31 publications

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“…15,17 Some highly excited vibrational levels of the bending mode (v 2 ) have been observed through several ultraviolet emission spectra 19−21 because HCP does not undergo isomerization. 22 The complete line list includes the information for all rovibrational states, which is almost impossible to obtain through experiments, 23 so the theoretical calculation is needed. 24 T h i s c o n t e n t i s Theoretically, there are several potential energy surfaces (PESs) constructed by experimental spectroscopic parameters 25 or ab initio energy points, 26 −29 and some vibrational energy levels were determined based on these PESs.…”

Section: Introductionmentioning

confidence: 99%

“…The strong Fermi resonance between 2 v 2 and v 3 bands was assigned and analyzed in several infrared spectra. , Some highly excited vibrational levels of the bending mode ( v 2 ) have been observed through several ultraviolet emission spectra − because HCP does not undergo isomerization . The complete line list includes the information for all rovibrational states, which is almost impossible to obtain through experiments, so the theoretical calculation is needed …”

Section: Introductionmentioning

confidence: 99%

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High-Temperature Line List of Phosphaethyne (HCP)

Chen,

Qin,

Liu

2024

J. Phys. Chem. A

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Phosphaethyne (HCP) has been detected in circumstellar envelopes; its spectroscopic line list is helpful for modeling the relevant atmospheric opacity. We present the first comprehensive line list for HCP(X 1 Σ + ) using robust first-principles methods. The analytical potential energy surface and dipole moment surface were constructed based on 26478 ab initio points from coupledcluster calculations, along with the considerations of core−valence electron correlation and scalar relativistic effects. The variational nuclear motion program TROVE was used to obtain the ro-vibrational energy levels, Einstein A coefficients, and so on. The Jdependent Coriolis-decoupled Hamiltonian was adopted in the variational calculations with k ≤ 20, and the linear molecule treatment was applied to consider the l-type doubling of the bending vibration. The line list contains almost 0.45 billion transitions between 1.21 million levels with rotational excitation up to J = 200. It covers the wavenumber range of 0−9000 cm −1 (wavelengths above 1.11 μm) and is suitable for temperatures up to 3000 K. The millimeter wave spectra agree well with the experiments, and the Fermi resonance between 2v 2 and v 3 bands has been reproduced.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

High-Temperature Line List of Phosphaethyne (HCP)

Chen,

Qin,

Liu

2024

J. Phys. Chem. A

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Thermodynamical quantities of silver mono halides from spectroscopic data

Tripathi,

Bharti,

Uttam

et al. 2024

J Math Chem

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ExoMol line lists – LXIV. Empirical rovibronic spectra of phosphorous mononitride (PN) covering the IR and UV regions

Semenov,

El-Kork,

Yurchenko

et al. 2024

Monthly Notices of the Royal Astronomical Society

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A new phosphorous mononitride (31P14N, 31P15N) line list PaiN covering infrared, visible and ultraviolet regions is presented. The PaiN line list extending to theA 1Π – X 1Σ+ vibronic band system, replaces the previous YYLT ExoMol line list for PN. A thorough analysis of high resolution experimental spectra from the literature involving the X 1Σ+ and A 1Π states is conducted, and many perturbations to the A 1Π energies are considered as part of a comprehensive MARVEL study. Ab initio potential energy and coupling curves from the previous work [Semenov et al., Phys. Chem. Chem. Phys., 23, 22057 (2021)] are refined by fitting their analytical representations to 1224 empirical energy levels determined using the MARVEL procedure. The PaiN line list is compared to previously observed spectra, recorded and calculated lifetimes, and previously calculated partition functions. The ab initio transition dipole moment curve for the A–X band is scaled to match experimentally measured lifetimes. The line list is suitable for temperatures up to 5 000 K and wavelengths longer than 121 nm. PaiN is available from www.exomol.com.

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Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride

Cited by 3 publications

References 31 publications

High-Temperature Line List of Phosphaethyne (HCP)

High-Temperature Line List of Phosphaethyne (HCP)

Thermodynamical quantities of silver mono halides from spectroscopic data

ExoMol line lists – LXIV. Empirical rovibronic spectra of phosphorous mononitride (PN) covering the IR and UV regions

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