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A direct-dynamics study of proton transfer through water bridges in guanine and 7-azaindole
To evaluate the efficiency of bridges of water molecules as proton conduits, multidimensional ab initio proton transfer rate constants are reported for complexes of guanine and 7-azaindole with one an...
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The semirigid vibrating rotor target model for atom-polyatom reaction: Application to H + H2O-->H2 + OH
The semirigid vibrating rotor target (SVRT) model for the polyatomic reaction has been applied to the reaction of H + H2O" align="bottom"/>H2 + OH using the time-dependent wave packet approach. Since ...

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 (2000); doi:10.1063/1.480550

Issue Date: 8 January 2000

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Q. Ma
Department of Applied Physics, Columbia University and Institute for Space Studies, Goddard Space Flight Center, New York, New York 10025

R. H. Tipping
Department of Physics and Astronomy, University of Alabama, Tuscaloosa, Alabama 35487-0324
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 orientational angles 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 asymmetric-top (or symmetric-top) molecular 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 techniques 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. ©2000 American Institute of Physics.
History: Received 31 August 1999; accepted 13 October 1999
Permalink: http://link.aip.org/link/?JCPSA6/112/574/1
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KEYWORDS and PACS

Keywords
PACS
  • 34.50.-s
    Atomic and molecular collision processes and interactions Scattering of atoms, molecules, and ions
  • 33.70.Jg
    Molecular properties and interactions with photons Intensities and shapes of molecular spectral lines and bands Line and band widths, shapes, and shifts
  • YEAR: 2000

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (14)
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  1. Q. Ma and R. H. Tipping, J. Chem. Phys. 108, 3386 (1998).
  2. Q. Ma and R. H. Tipping, J. Chem. Phys. 111, 5909 (1999).
  3. P. W. Rosenkranz, J. Chem. Phys. 83, 6139 (1985);
    4. 87, 163 (1987).
  4. Q. Ma and R. H. Tipping, J. Chem. Phys. 95, 6290 (1991);
    5. 96, 8655 (1992);
    97, 818 (1992).
  5. Q. Ma, R. H. Tipping, C. Boulet, and J.-P. Bouanich, Appl. Opt. 38, 599 (1999).
  6. B. Labani, J. Bonamy, D. Robert, J. M. Hartmann, and J. Taine, J. Chem. Phys. 84, 4256 (1986).
  7. R. Lynch, R. R. Gamache, and S. P. Neshyba, J. Chem. Phys. 105, 5711 (1996).
  8. R. L. Cook and F. C. De Lucia, Am. J. Phys. 39, 1433 (1971).
  9. G. W. King, R. M. Hainer, and P. C. Cross, J. Chem. Phys. 11, 27 (1943).
  10. L. S. Rothman, R. R. Gamache, R. H. Tipping, C. P. Rinsland, M. A. H. Smith, D. Chris Benner, V. Malathy Devi, J.-M. Flaud, C. Camy-Peyret, A. Perrin, A. Goldman, S. T. Massie, L. R. Brown, and R. A. Toth, J. Quant. Spectrosc. Radiat. Transf. 48, 469 (1992).
  11. R. O. Watts, Chem. Phys. 26, 367 (1977).
  12. M. Oobatake and T. Ooi, Prog. Theor. Phys. 48, 2132 (1972).
  13. Numerical Recipes in Fortran 77, edited by W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, A. Deepak, T. D. Wilkerson, and L. H. Runke (Cambridge University Press, Cambridge, 1992).
  14. D. E. Burch, Proc. Soc. Photo-Opt. Instrum. Eng. 277, 28 (1981);
    15. D. E. Burch and D. A. Gryvnak, Report No. AFGL-TR-79-0054, 1979;
    D. E. Burch and R. L. Alt, Report No. AFGL-TR-84-0128, 1984;
    D. E. Burch, Report No. AFGL-TR-85-0036, 1985.

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