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Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes
The Journal of Chemical Physics (1991)
  • Y. Bouteiller
  • Z. Latajka
  • H. Ratajczak
  • Steve Scheiner, Utah State University

This paper presents the first ab initio attempt to construct the stretching fundamentals νFX and νF...N (X=H, D, Li) in the FX...NH3 complexes taking into account the mechanical anharmonicity. A potential‐energy surface V(rFX,RF...N) grid was generated at the self‐consistent‐field and second‐order Møller–Plesset levels. The coefficients fitting the potential‐energy surface up to the fourth order have been used to compute the νFX and νF...N stretching modes. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The results are compared with the available experimental data.

  • theoretical,
  • vibrational,
  • study,
  • FX,
  • NH3,
  • X,
  • H,
  • D,
  • Li,
  • complexes
Publication Date
January 1, 1991
Publisher Statement

Originally published by American Institute of Physics in the Journal of Chemical Physics.

Publisher's PDF can be accessed through the remote link.

Citation Information
Theoretical vibrational study of FX...NH[sub 3] (X=H, D, Li) complexes Y. Bouteiller, Z. Latajka, H. Ratajczak, and S. Scheiner, J. Chem. Phys. 94, 2956 (1991), DOI:10.1063/1.459818