PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Western, Colin

doi:10.1016/j.jqsrt.2016.04.010

Cited by 940 publications

(642 citation statements)

References 41 publications

(55 reference statements)

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“…The vibrational and rotational energy level structure of the KCl ground state was calculated using the PGOPHER 28 software with molecular constants obtained from Barton et al 29 Spectral simulations at different temperatures provided energy level population fractions and allowed for analysis of population redistributions between vibrational levels. Figure 3 presents salt reservoir temperature, kept at 730 • C, and the calculated KCl vapour pressure in the calibration cell, which was maintained at a temperature of 780 • C, versus time during the experiment.…”

Section: G Kcl Spectral Simulationsmentioning

confidence: 99%

Development of an alkali chloride vapour-generating apparatus for calibration of ultraviolet absorption measurements

Leffler

Brackmann

Berg

et al. 2017

Review of Scientific Instruments

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A novel design of alkali chloride vapour-generating cell has been developed, which can serve as a calibration cell for quantitative ultraviolet absorption concentration measurements and meticulous spectral investigations of alkali compounds. The calibration cell was designed to provide alkali vapour of well-controlled concentrations and temperatures, and consisted of a sealed quartz cell measuring 0.4 m in length with a temperature-controlled reservoir containing solid alkali salt. The cell was placed in a furnace and the alkali vapours generated from the reservoir have direct access to the measuring chamber. Investigations of potassium chloride (KCl) were made on sublimated vapour at temperatures 650, 700, 750, 780, and 800 °C while the reservoir temperature was kept 50 °C lower to avoid condensation. The cell provides stable KCl vapour pressures, and the furnace provides a homogenous temperature profile along the cell. KCl vapour pressures are well characterised and conform the base for determination of the KCl concentration in the cell. The alkali chloride levels matched the concentration range of the absorption setup and indicated a previously employed calibration method to overestimate KCl concentrations. The KCl absorption cross sections for wavelengths λ=197.6 nm and λ=246.2 nm were calculated to be 3.4 × 10−17 and 2.9 × 10−17 cm2/molecule, respectively. The absorption cross section spectra did not show any structural differences with increasing temperature, which could indicate influence of dimers or significant changes of the population in the KCl vibrational states. The KCl absorption cross sections thus did not show any temperature dependence in the temperature region of 700–800 °C. Moreover, the applicability of the calibration cell for measurement of other alkali chlorides and hydroxides is discussed.

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Section: G Kcl Spectral Simulationsmentioning

confidence: 99%

Development of an alkali chloride vapour-generating apparatus for calibration of ultraviolet absorption measurements

Leffler

Brackmann

Berg

et al. 2017

Review of Scientific Instruments

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“…The rotational structure of the C 2 emission extends beyond 485 nm. Comparison with spectral simulations using PGOPHER 30 and the spectroscopic constants given by Brooke et al 31 suggests a minimal rotational temperature of %5000 K, which we take as representative of the near-surface gas temperature.…”

Section: Resultsmentioning

confidence: 70%

Imaging spectroscopy of polymer ablation plasmas for laser propulsion applications

Jiao

Truscott

Líu

et al. 2017

Journal of Applied Physics

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A number of polymers have been proposed for use as propellants in space launch and thruster applications based on laser ablation, although few prior studies have either evaluated their performance at background pressures representative of the upper atmosphere or investigated interactions with ambient gases other than air. Here, we use spatially and temporally resolved optical emission spectroscopy to compare three polymers, poly(ethylene), poly(oxymethylene), and glycidyl azide polymer, ablated using a 532 nm, nanosecond pulsed laser under Ar and O2 at pressures below 1 Torr. Emission lines from neutrally and positively charged atoms are observed in each case, along with the recombination radiation at the interaction front between the plasma plume and the background gas. C2 radicals arise either as a direct fragmentation product or by a three-body recombination of C atoms, depending on the structure of the polymer backbone, and exhibit a rotational temperature of ≈5000 K. The Sedov–Taylor point blast model is used to infer the energy release relative to the incident laser energy, which for all polymers is greater in the presence of O2, as to be expected based on their negative oxygen balance. Under Ar, plume confinement is seen to enhance the self-reactivity of the ejecta from poly(oxymethylene) and glycidyl azide polymer, with maximum exothermicity close to 0.5 Torr. However, little advantage of the latter, widely considered one of the most promising energetic polymers, is apparent under the present conditions over the former, a common engineering plastic.

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“…The simulations rely on determining rotational strengths without parity-partitioned Hamiltonians. It is anticipated that the investigated (5,4) band modifications can be possibly confirmed with the new PGOPHER program recently released by Western [3].…”

Section: Numerical Diagonalizations Of Upper and Lowermentioning

confidence: 90%

“…This approach can also be selected in the new PGOPHER program [3]. For the diatomic molecule, the results effectively yield the Hönl-London factors yet we do not utilize tabulated Hönl-London factors that are available in standard textbooks.…”

Section: Numerical Diagonalizations Of Upper and Lowermentioning

confidence: 99%

Rotational line strengths for the cyanide B2Σ - X2Σ+(5,4) band

Parigger¹,

Hornkohl²

2017

IJMTP

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PGOPHER: A program for simulating rotational, vibrational and electronic spectra

Cited by 940 publications

References 41 publications

Development of an alkali chloride vapour-generating apparatus for calibration of ultraviolet absorption measurements

Development of an alkali chloride vapour-generating apparatus for calibration of ultraviolet absorption measurements

Imaging spectroscopy of polymer ablation plasmas for laser propulsion applications

Rotational line strengths for the cyanide B2Σ - X2Σ+(5,4) band

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