Journal of Chemical Physics
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 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