Abstract
This paper illustrates the use of computer codes for the variational solution of anharmonic vibrational rotational problems for polyatomic molecules and molecular pairs. The computational procedure starts from internal curvilinear coordinates and the Rayleigh-Ritz variational method. A mixed Morse harmonic basis, a purely harmonic basis, and an extended harmonic basis can be used. Various techniques for taking into account kinematic and dynamic anharmonicity are used.
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References
Gribov, L.A. and Pavlyuchko, A. I. (1998) Variational Methods for Solving Anharmonic Problems in the Theory of Vibrational Spectra of Molecules, Nauka, Moscow (in Russian).
Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S. T., Gordon, M. S., Jensen, J.H., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S. J., Windus, T. L., together with Dupuis, M., and Montgomery, J.A. (1993) GAMESS version from Iowa State University, J. Comput. Chem., 14, 1347–1363.
Vigasin, A.A., Baranov, Y. I., and Chlenova, G.V. (2002) Temperature variations of the interaction induced absorption of CO2 in the ν1, 2ν2 region: FTIR measurements and dimer contribution, J. Molec. Spectrosc., 213, 51–56.
Baranov, Y. I., Fraser, G.T., Lafferty, W. J., and Vigasin, A.A. (2003) Collisioninduced absorption in the CO2 Fermi triad for temperatures from 211 K to 296 K, this volume, 149–158.
Vigasin, A.A., Huisken, F., Pavlyuchko, A. I., Ramonat, L., and Tarakanova, E. G. (2001) Identification of the (CO2)2 dimer vibrations in the ν 1, 2ν 2 region: Anharmonic variational calculations, J. Mol. Spectrosc., 209, 81–87.
Peterson, K. I. and Klemperer, W. (1984) Structure and internal rotation of H2O−CO2, HDO−CO2 and D2O−CO2 van der Waals complexes, J. Chem. Phys., 80(6), 2439–2445.
Vigasin, A.A., Adiks, T. G., Tarakanova, E. G., and Yukhnevich, G.V. (1994) Simultaneous infrared absorption in a mixture of CO2 and H2O: The role of hydrogen-bonded aggregates, JQSRT, 52(3/4), 295–301.
Tso Tai-Ly and Lee, E.K.C. (1985) Role of hydrogen bonding studied by the FTIR spectroscopy of the matrix isolated molecular complexes and dimers of H2O, H2O−CO2, H2O−CO, H2O2−nCO in solid O2 at 12–17K, J. Phys. Chem., 89(9), 1612–1618.
Fredin, L., Nelander, B., and Ribbegård, G. (1975) A matrix isolation study of the interaction between water and carbon dioxide, Chemica Scripta, 7, 11–13.
Svensson, T., Nelander, B., and Karlström, G. (2001) The CO2 complexes with HOO and HO in argon matrices, Chemical Physics, 265, 323–333.
Rothman, L. S., Rinsland, C.P., Goldman, A., Massie, S.T., Edwards, D.P., Flaud, J.-M., Perrin, A., Camy-Peyret, C., Dana, V., Mandin, J.-Y., Schroeder, J., McCann, A., Gamache, R.R., Wattson, R.B., Yoshino, K., Chance, K.V., Jucks, K.W., Brown, L.R., Nemtchinov, V., and Varanasi, P. (1998) The HITRAN molecular spectroscopic database and HAWKS (HITRAN atmospheric workstation): 1996 edition, JQSRT, 60, 665–710.
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Pavlyuchko, A.I., Orlinson, B.S., Vigasin, A.A. (2003). Variational Solution of Anharmonic Vibrational Problems for Polyatomics and Molecular Pairs. In: Camy-Peyret, C., Vigasin, A.A. (eds) Weakly Interacting Molecular Pairs: Unconventional Absorbers of Radiation in the Atmosphere. NATO Science Series, vol 27. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0025-3_5
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DOI: https://doi.org/10.1007/978-94-010-0025-3_5
Publisher Name: Springer, Dordrecht
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