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• W2080776847 abstract "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 Mo/ller–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." @default.
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• W2080776847 date "1991-02-15" @default.
• W2080776847 modified "2023-10-17" @default.
• W2080776847 title "Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes" @default.
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• W2080776847 doi "https://doi.org/10.1063/1.459818" @default.
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