Ab initio calculations for the first-positive bands of N2

Cheng, Junxia; Cheng, Xinlu

doi:10.1016/j.jms.2016.10.013

“…The intensities given in our final line list are thus likely to be accurate to a few %. Absolute intensities have also been calculated on a purely theoretical basis recently by Ni et al [42,43]; their transition moments are essentially identical to ours, and the calculated results are consistent, though their tabulation of rotational line strengths is less useful as the spin splitting is ignored.…”

Section: H O S E S E O S E S E P N S E N S E P N S E N S Esupporting

confidence: 79%

The spectrum of N2 from 4,500 to 15,700 cm−1 revisited with pgopher

Western

¹

,

Carter-Blatchford

²

,

Crozet

³

et al. 2018

Journal of Quantitative Spectroscopy and Radiative Transfer

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Using a reference molecular atlas to ensure self-consistency of wavelength calibration is widespread practice. Boesch & Reiners (Astronomy & Astrophysics 582 A43 (2015)) reported a line list from a discharge of molecular nitrogen from 4500 to 11000 cm −1 for this purpose. With a hollow-cathode discharge source, we have extended the experimental spectrum up to 15700 cm −1 , to include the range of Ti:sapphire lasers, since the density of N 2 lines is greater than atomic atlases in common use. Recognizing that experimental conditions can vary, we have also analysed the spectra (comprising several B ³Π g -A ³Σ u + , B' ³Σ u − -B ³Π g , and W ³Δ u -B ³Π g N 2 bands) with standard Hamiltonians, so that any part of the discharge spectrum 4500 -15700 cm −1 can be simulated. Parameters are given to do this with the spectral simulation and analysis package PGOPHER. (C. Western, J. Quant. Spectrosc.Rad. Transf., 186, 221 (2016)). The analysis also included high-level ab initio calculations of potential energy curves, transition moments and spin-orbit coupling constants and these were used in preparing the model, extending the potential range of applicability. The results are available in a variety of formats to suit possible applications, including the experimental spectrum in ASCII, a detailed line list with positions and Einstein A coefficients, and a PGOPHER input file to synthesize the spectrum at selectable temperature and resolution.

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“…and Krupenie, 1977 ). The visible part of the 1+ system was already investigated in 1902 by Deslandres (1902 ); ab initio interpretation of its intensity was achieved by Werner et al (1984 ) and a final form by Ni et al (2017 ). It should be distinguished from the second positive system of the nitrogen molecule—the C 3 Π u → A 3 Σ u + transition ( 2+ system) and the infrared Hermann (HIR) band C″ 5 Π u → A′ 5 Σ g + ( Figure 1 ).…”

Section: Introductionmentioning

confidence: 92%

“…The triplet excited manifold of the N 2 molecule is well studied in far-UV absorption and emission spectra (Deslandres, 1902;Lofthus. and Krupenie, 1977;Werner et al, 1984;Partridge et al, 1988;Piper, 1993;Minaev et al, 1995;Lewis et al, 2008;Ndome et al, 2008;Hochlaf et al, 2010a;Ni et al, 2017). In 1932, Vegard detected 120 weak bands in the reddegraded phosphorescence of solid nitrogen through the wide region of 670-170 nm (Lofthus and Krupenie, 1977).…”

Section: Energy Harvesting By Triplet States Of Nitrogenmentioning

confidence: 99%

“…The discovery of new N 2 transitions forbidden by the spin-selection rule and induced by SOC perturbation is an important part of optical nitrogen monitoring at different altitudes. The intensity origin of the known emission bands that are forbidden by the electric dipole selection rules is also an important task of N 2 spectroscopy ( Deslandres, 1902 ; Wilkinson and Mulliken, 1959 ; Brown and Winkle, 1970 ; Lofthus and Krupenie, 1977 ; Werner et al, 1984 ; Partridge et al, 1988 ; Piper, 1993 ; Minaev et al, 1995 ; Lewis et al, 2008 ; Ndome et al, 2008 ; Hochlaf et al, 2010a ; Ni et al, 2017 ; Begley et al, 2022 ). This work presents multi-reference configuration interaction (MRCI) calculations of the highly excited states of the nitrogen molecule and an explanation of the intensity origin of several forbidden optical transitions.…”

Section: Energy Harvesting By Triplet States Of Nitrogenmentioning

confidence: 99%

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Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule

Минаев

¹

,

Панченко

²

,

Минаева

³

et al. 2022

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Triplet excited states of the N2 molecule play an important role in electric discharges through air or liquid nitrogen accompanied by various afterglows. In the rarefied upper atmosphere, they produce aurora borealis and participate in other energy-transfer processes connected with atmospheric photochemistry and nightglow. In this work, we present spin–orbit coupling calculations of the intensity of various forbidden transitions, including the prediction of the electric dipole transition moment of the new 13Σg−← A3Σu+ band, which is strongly prohibited by the (+|−) selection rule, the new spin-induced magnetic B′3Σu−← A3Σu+ transition, magnetic and electric quadrupole transitions for the B3Πg← X1Σg+ Wilkinson band, and the Lyman–Birge–Hopfield a1Πg ← X1Σg transition. Also, two other far-UV singlet–singlet quadrupole transitions are calculated for the first time, namely, the Dressler–Lutz a"1Σg+–X1Σg+ and the less studied z1Δg–X1Σg+ weak transitions.

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“…Examples include the study of molecular fluorescence radiation [7], cold atoms and molecular physics [8]. In recent years, the new field of molecular spectroscopy has been extended to the field of astrophysics and astrochemistry [9], providing an important means to explore the wonderful world of stars, planets and interstellar space [10]. Bi alloy has been widely used in the fields of semiconductor, superconductor, nuclear material and so on [11] In addition, many researchers have conducted a large number of studies on the binary complexes of lithium ALi (A=Bi, As, Te, Ag, Al, Ga, etc [12]) and other polymetallic intermetallic compounds [13][14][15].…”

Section: Introductionmentioning

confidence: 99%

The P-branch high-lying rovibrational transition spectral lines of BiLi molecule

Lei¹,

Fan²,

Li³

et al. 2021

Phys. Scr.

0

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Starting from the classical expression of the rovibrational transition spectra of diatomic molecule, the Difference Converging Method (DCM) is used again to derive a new convenient and easy-to-use analytical formula for predicting the P-branch transitional spectral lines in the highly rovibrational excited states of diatomic molecule. Based on the limited experimental low-lying transition spectra the emission spectral lines up to the rotational quantum number J = 80 of (0–0) band in the A Π 3 A 2 0 + → X 3 ∑ − X 1 0 + , X 2 1 transition systems of BiLi molecule are predicted and studied. The accuracy of prediction is analyzed in detail by using the prediction error Δδ, which gives a quantitative conclusion for the reliability of prediction data. Compared the data obtained by DCM method with experimental ones, and analyzed the v E x p t − v D C M , Δ E x p t , Δ D C M , Δ δ in deeply, the results show that the DCM method can use 11 known P-branch emission spectral lines to reliably reproduce the experimental values and accurately predict the high-excited transition spectral lines which may be difficult obtained in the experiment. It provides a new method to solve the problem of lack of high excited state transition spectra of diatomic molecules and the application of molecular spectrum in other fields.

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Ab initio calculations for the first-positive bands of N2

Cited by 5 publications

References 25 publications

The spectrum of N2 from 4,500 to 15,700 cm−1 revisited with pgopher

The spectrum of N2 from 4,500 to 15,700 cm−1 revisited with pgopher

Triplet state harvesting and search for forbidden transition intensity in the nitrogen molecule

The P-branch high-lying rovibrational transition spectral lines of BiLi molecule

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