There are some impurities such as aluminum dioxide adhering on the shock tube wall due to the ablating and heating of the aluminum diaphragm by high temperature gas. Under high temperature, the collision of AlO radicals with the gaseous molecules leads to transition of the electronic states and production of strong radiation, which disturb the analysis of radiation spectrum of heated gases in shock tube. In the authors' experiments, the air in the test section with adhering aluminum dioxide was heated to some 4 000-7 000 K, the spectrum of AlO radical was obvious in the range of 460-530 nm, which corresponds to B 2sigma(+)-X 2sigma+ (T00 = 20 689 cm(-1) band. There were several band heads for this band, the interval of neighbor heads was some 2 nm, and all the band heads were with the shortest wavelength. The characteristics of B 2sigma(+)-X 2sigma+ band were explored in experiment and by theory. In addition, the spectrum of C 2pi(r)-X 2sigma+ (T00 = 33 047 cm(-1)) band was also investigated. The corresponding strength was lower than that of B 2sigma(+) -X 2sigma+ band, and the wavelength range of this band was some 270-335 nm where the radiation of A 2sigma(+) -X 2pi (T00 = 32 682 cm(-1)) band of OH radical also existed. This occurrence of the two bands in the same wavelength range is disadvantageous for the spectrum analysis.
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Phys Chem Chem Phys
December 2024
Institute of Molecular Physical Sciences, ETH Zurich, CH-8093 Zurich, Switzerland.
The rovibrational energy-level structures of BaH and BaD in their XΣ electronic ground state have been characterised by pulsed-field-ionisation zero-kinetic-energy photoelectron spectroscopy following resonance-enhanced (1 + 1') two-photon excitation from the BaH/BaD X Σ ground state the E Π (' = 0, 1) intermediate levels. A full set of rovibrational molecular constants for the BaH and BaD ground states has been derived for the first time and the adiabatic ionisation energies of BaH and BaD were determined to be 38 679.96(20) and 38 652.
View Article and Find Full Text PDFJ Phys Chem Lett
October 2024
5th Institute of Physics, University of Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.
Rev Sci Instrum
September 2024
Max-Planck Institute for Plasma Physics, 17491 Greifswald, Germany.
Here, we present a novel spectroscopy approach to investigate impurity transport by analyzing line-radiation following high-n Rydberg transitions. While high-n Rydberg states of impurity ions are unlikely to be populated via impact excitation, they can be accessed by charge exchange (CX) reactions along the neutral beams in high-temperature plasmas. Hence, localized radiation of highly ionized impurities, free of passive contributions, can be observed at multiple wavelengths in the visible range.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2024
Molecular Photoscience Research Center, Kobe University, 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501, Japan.
For X̃ Σ MgOH, we have calculated the 3D potential energy surface (PES) at the MR-SDCI+/[cc-pCV5Z (Mg), aug-cc-pV5Z (O), cc-pV5Z (H)] level and derived the vibrational properties from there using the discrete variable representation (DVR) method. The PES minimum is at the linear structure; hence, MgOH is a "linear molecule." The 3D PES is shallow, and MgOH tends to bend in the region immediately when either or both Mg-O and O-H bonds become longer than those of the equilibrium structure ((Mg-O) = 1.
View Article and Find Full Text PDFPhys Chem Chem Phys
September 2024
Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
Several low-lying electronic states of TaB and WB molecules were studied using multireference configuration interaction (MRCI), Davidson corrected MRCI (MRCI+Q), and coupled cluster singles doubles and perturbative triples [CCSD(T)] methods. Their full potential energy curves (PECs), equilibrium electron configurations, equilibrium bond distances (s), dissociation energies (s), excitation energies (s), harmonic vibrational frequencies (s), and anharmonicities (s) are reported. The MRCI dipole moment curves (DMCs) of the first 5 electronic states of both TaB and WB are also reported and the equilibrium dipole moment () values are compared with the CCSD(T) values.
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