Vibration–rotation transition dipoles from first principles

Tennyson, Jonathan

doi:10.1016/j.jms.2014.01.012

Cited by 64 publications

(44 citation statements)

References 74 publications

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“…Since the strength of vibrational excitations depends on the variation of the dipole moment as function of geometry [20], the static dipole moment of the considered states is calculated and plotted as function of the internuclear distance R such that these curves can help to obtain accurate predictions of transition intensities. With the zinc atom at the origin, the sign convention is defined such as the negative value corresponds to the Zn d+ Br dÀ polarity.…”

Section: Resultsmentioning

confidence: 99%

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Elmoussaoui

Korek

2015

Computational and Theoretical Chemistry

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Section: Resultsmentioning

confidence: 99%

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Elmoussaoui

Korek

2015

Computational and Theoretical Chemistry

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“…While the ab initio dipole moment calculations of Lodi et al (2011) cover an appropriate range of geometries and are expected to be accurate, using them to construct a reliable DMS is not straightforward. A number of studies (Schwenke and Partridge, 2000;Lodi et al, 2008;Tennyson, 2014) have shown that it is difficult to produce analytic fits, which correctly reproduce the intensity of weak transitions. Here we are dealing with very weak water absorptions on the margins of detectability.…”

Section: Discussionmentioning

confidence: 99%

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

et al. 2017

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Abstract. Water vapour is known to absorb radiation from the microwave region to the blue part of the visible spectrum with decreasing efficiency. Ab initio approaches to model individual absorption lines of the gaseous water molecule predict absorption lines up to its dissociation limit at 243 nm.We present the first evidence of water vapour absorption near 363 nm from field measurements using data from multi-axis differential optical absorption spectroscopy (MAX-DOAS) and long-path (LP)-DOAS measurements. The identification of the absorptions was based on the recent "POKAZATEL" line list by Polyansky et al. (2017).For MAX-DOAS measurements, we observed absorption by water vapour in an absorption band around 363 nm with optical depths of up to 2×10 −3 . The retrieved column densities from 2 months of measurement data and more than 2000 individual observations at different latitudes correlate well with simultaneously measured well-established water vapour absorptions in the blue spectral range from 452 to 499 nm (R 2 = 0.89), but the line intensities at around 363 nm are underestimated by a factor of 2.6 ± 0.5 by the ab initio model. At a spectral resolution of 0.5 nm, we derive a maximum cross section value of 2.7 × 10 −27 cm 2 molec −1 at 362.3 nm. The results were independent of the used literature absorption cross section of the O 4 absorption, which overlays this water vapour absorption band.Also water vapour absorption around 376 nm was identified. Below 360 nm no water vapour absorption above 1.4 × 10 −26 cm 2 molec −1 was observed.The newly found absorption can have a significant impact on the spectral retrievals of absorbing trace-gas species in the spectral range around 363 nm. Its effect on the spectral analysis of O 4 , HONO and OClO is discussed.

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“…For the water molecule it was found [16,39] that corecorrelation and relativistic corrections, which both have an absolute magnitude of about 0.0008 D, cancel each other out almost entirely, so that their sum only contributes by about 0.0001 D. The situation for H 2 S is different as in this case both relativity and core-correlation tend to reduce the magnitude of dipoles, so that mutual cancellation between the two contributions does not generally happen. An exception to this behavior occurs for energies up to 5000 cm À 1 for the small component of the dipole moment (perpendicular to the bond-angle bisector); in this particular case the two corrections have similar magnitude (about 0.001 D) and opposite signs, so that they do largely cancel.…”

Section: Core Correlation and Relativistic Correctionsmentioning

confidence: 99%

The dipole moment surface for hydrogen sulfide H2S

Azzam

Lodi

Yurchenko

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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Vibration–rotation transition dipoles from first principles

Cited by 64 publications

References 74 publications

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

The dipole moment surface for hydrogen sulfide H2S

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Vibration–rotation transition dipoles from first principles

Cited by 64 publications

References 74 publications

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Electronic structure with dipole moment calculation of the low-lying electronic states of ZnBr molecule

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations

The dipole moment surface for hydrogen sulfide H2S

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Product

Resources

About

Detection of water vapour absorption around 363 nm in measured atmospheric absorption spectra and its effect on DOAS evaluations