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Absorption spectra of PS in the ultraviolet and infrared region.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFSynthetic molecular spectra modeling for determining rotational, vibrational, and excitation temperatures of low-pressure nitrogen plasma.
Spectrochim Acta A Mol Biomol Spectrosc
January 2024
Department of Applied Plasma and Quantum Beam Engineering, Jeonbuk National University, 567 Baekje-daero, Deokjin-gu, Jeonju-si, Jeollabuk-do 54896, Republic of Korea; Department of Quantum System Engineering, Jeonbuk National University, 567 Baekje-daero, Deokjin-gu, Jeonju-si, Jeollabuk-do 54896, Republic of Korea; High-enthalpy Plasma Research Center, Jeonbuk National University, 546 Bongdong-ro, Bongdong-eup, Wanju-gun, Jeollabuk-do 55317, Republic of Korea. Electronic address:
Article Synopsis
- * Scientists studied its heat properties using special methods to understand how to control nitrogen plasma.
- * They found out that as the power increases up to a point, certain temperatures of nitrogen plasma change in interesting ways, which helps in understanding how it behaves.
Encapsulation of a Water Molecule inside C Fullerene: The Impact of Confinement on Quantum Features.
J Chem Theory Comput
September 2021
Institute of Fundamental Physics (IFF-CSIC), CSIC, Serrano 123, 28006 Madrid, Spain.
We introduce an efficient quantum fully coupled computational scheme within the multiconfiguration time-dependent Hartree (MCTDH) approach to handle the otherwise extremely costly computations of translational-rotational-vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy levels are reported for a water molecule inside C fullerene by means of such a systematic approach that includes all nine degrees of freedom of HO@C and does not consider restrictions above them. The potential energy operator is represented as a sum of natural potentials employing the -mode expansion, along with the exact kinetic energy operator, by introducing a set of Radau internal coordinates for the HO molecule.
View Article and Find Full Text PDFNonstatistical Reaction Dynamics.
Annu Rev Phys Chem
April 2020
Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, USA; email:
Nonstatistical dynamics is important for many chemical reactions. The Rice-Ramsperger-Kassel-Marcus (RRKM) theory of unimolecular kinetics assumes a reactant molecule maintains a statistical microcanonical ensemble of vibrational states during its dissociation so that its unimolecular dynamics are time independent. Such dynamics results when the reactant's atomic motion is chaotic or irregular.
View Article and Find Full Text PDFThe role of rotation-vibration coupling in symmetric and asymmetric isotopomers of ozone.
J Chem Phys
April 2020
Department of Chemistry, Wehr Chemistry Building, Marquette University, Milwaukee, Wisconsin 53201-1881, USA.
A theoretical framework and a computer code (SpectrumSDT) are developed for accurate calculations of coupled rotational-vibrational states in triatomic molecules using hyper-spherical coordinates and taking into account the Coriolis coupling effect. Concise final formulas are derived for the construction of the Hamiltonian matrix using an efficient combination of the variational basis representation and discrete variable representation methods with locally optimized basis sets and grids. First, the new code is tested by comparing its results with those of the APH3D program of Kendrick et al.
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