Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes

Authors

Y. Bouteiller
Z. Latajka
H. Ratajczak
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Journal of Chemical Physics

Publication Date

1991

Volume

94

First Page

2956

Last Page

2960

Abstract

This paper presents the first ab initio attempt to construct the stretching fundamentals ν_FX and ν_F...N (X=H, D, Li) in the FX...NH₃ complexes taking into account the mechanical anharmonicity. A potential‐energy surface V(r_FX,R_F...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 ν_FX and ν_F...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.

Comments

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

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Recommended Citation

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