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- W2183482058 abstract "An effective one-dimensional Hamiltonian has been determined for the NH inversion motion in aniline. The anharmonic 2 potential is represented by a quartic polynomial, fitted to the experimental vibrational transitions in the electronic states S 0 and S. In the S state the barrier height is about 580 cm y1 and the equilibrium angle between the NH and the ring planes 10 2 is 448, while in the S state the potential well is extremely flat without a well-defined equilibrium angle. These results are 1 compared with those obtained by ab initio methods. The long-standing discrepancy between the rotational and vibrational results is partially clarified. q 2000 Elsevier Science B.V. All rights reserved." @default.
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- W2183482058 date "2000-01-01" @default.
- W2183482058 modified "2023-09-27" @default.
- W2183482058 title "aniline: fit to the ro- vibrational data and comparison with ab initio and density functional results" @default.
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