2009, English, Article edition: Global modeling of the lower three polyads of PH_{3} Preliminary results Nikitin, Andrei; Champion, Jean Paul; Butler, Rebecca; ...

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Physical Description
  • text
Published
  • HAL - CCSD
  • 2009
Language
  • English

Edition details

Title
  • Global modeling of the lower three polyads of PH_{3} Preliminary results
Author
  • Nikitin, Andrei
  • Champion, Jean Paul
  • Butler, Rebecca
  • Brown, Linda
  • Kleiner, Isabelle
Published
  • HAL - CCSD
  • 2009
Physical Description
  • text
Subjects
Notes
  • In order to model the high-resolution infrared spectrum of the phosphine molecule in the 3 mu m region, a global approach involving the lower three polyads of the molecule (Dyad, Pentad and Octad) as been applied using an effective hamiltonian in the form of irreducible tensors. This model allowed to describe all the 15 vibrational states involved and to consider explicitly all relevant ro-vibrational interactions that cannot be accounted for by conventional perturbation approaches. 2245 levels (up to J=​14) observed through transitions arising from 34 cold and hot bands including all available existing data as well as new experimental data have been fitted simultaneously using a unique set of effective hamiltonian parameters. The rms achieved is 0.63 10^{-3} cm^{-1} for 450 Dyad levels, 1.5 10^{-3} cm^{-1} for 1058 Pentad levels (from 3585 transitions) and 4.3 10^{-3} cm^{-1} for 737 Octad levels (from 2243 transitions). This work represents the first theoretical modeling of the 3 mu m region. It also improves the modeling of the region around 4.5 mu m by dividing the rms reported by previous works by a factor 6. A preliminary intensity analysis based on consistent sets of effective dipole moment operators for cold and hot bands has been simultaneously undertaken for direct comparison between observed and modeled absorption from 700 to 3500 cm^{-1}.
  • HAL:hal-00355701, version 1
  • HAL:http:/​/​hal.archives-ouvertes.fr/​hal-00355701/​en/​
  • DOI:10.1016/​j.jms.2009.01.008
Language
  • English
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