Publication Abstracts

Ma and Tipping 2000

Ma, Q., and R.H. Tipping, 2000: The density matrix of H2O-N2 in the coordinate representation: A Monte Carlo calculation of the far-wing line shape. J. Chem. Phys., 112, 574-584, doi:10.1063/1.480550.

The far-wing line shape theory within the binary collision and quasistatic framework has been developed using the coordinate representation. Within this formalism, the main computational task is the evaluation of multidimensional integrals whose variables are the orientation agles needed to specify the initial and final positions of the system during transition processes. Using standard methods, one is able to evaluate the seven-dimensional integrations required for linear molecular systems, or the seven-dimensional integrations for more complicated asyemmetric-top (or symmetric-top) molecualr systems whose interaction potential contains cyclic coordinates. In order to obviate this latter restriction on the form of the interaction potential, a Monte Carlo method is used to evaluate the nine-dimensional integrations required for systems consisting of one asymmetric-top (or symmetric-top) and one linear molecule, such as H2O-N2. Combined with techqniues developed previously to deal with sophisticated potential models, one is able to implement realistic potentials for these systems and derive accurate, converged results for the far-wing line shapes and the corresponding absorption coefficients. Conversely, comparison of the far-wing absorption with experimental data can serve as a sensitive diagnostic tool in order to obtain detailed information on the short-range anisotropic dependence of interaction potentials.

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BibTeX Citation

@article{ma02100q,
  author={Ma, Q. and Tipping, R. H.},
  title={The density matrix of H2O-N2 in the coordinate representation: A Monte Carlo calculation of the far-wing line shape},
  year={2000},
  journal={J. Chem. Phys.},
  volume={112},
  pages={574--584},
  doi={10.1063/1.480550},
}

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RIS Citation

TY  - JOUR
ID  - ma02100q
AU  - Ma, Q.
AU  - Tipping, R. H.
PY  - 2000
TI  - The density matrix of H2O-N2 in the coordinate representation: A Monte Carlo calculation of the far-wing line shape
JA  - J. Chem. Phys.
VL  - 112
SP  - 574
EP  - 584
DO  - 10.1063/1.480550
ER  -

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