Publication Abstracts

Thibault et al. 2014

Thibault, F., C. Boulet, and Q.-C. Ma, 2014: Line coupling effects in the isotropic Raman spectra of N2: A quantum calculation at room temperature. J. Chem. Phys., 140, no. 4, 044303, doi:10.1063/1.4862082.

We present quantum calculations of the relaxation matrix for the Q branch of N2 at room temperature using a recently proposed N2-N2 rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10 200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.

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BibTeX Citation

@article{th07100r,
  author={Thibault, F. and Boulet, C. and Ma, Q.-C.},
  title={Line coupling effects in the isotropic Raman spectra of N2: A quantum calculation at room temperature},
  year={2014},
  journal={Journal of Chemical Physics},
  volume={140},
  number={4},
  pages={044303},
  doi={10.1063/1.4862082},
}

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RIS Citation

TY  - JOUR
ID  - th07100r
AU  - Thibault, F.
AU  - Boulet, C.
AU  - Ma, Q.-C.
PY  - 2014
TI  - Line coupling effects in the isotropic Raman spectra of N2: A quantum calculation at room temperature
JA  - J. Chem. Phys.
JO  - Journal of Chemical Physics
VL  - 140
IS  - 4
SP  - 044303
DO  - 10.1063/1.4862082
ER  -

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