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- W2034628046 abstract "Vibrational frequencies calculated using the mass-weighted Hessian matrix assume simple harmonic motion in a parabolic potential. By explicit calculation of the time-dependent normal coordinates, the non-parabolic nature of the potential can be considered. For small systems, taking into account the non-parabolic nature of the potential lowers the higher vibrational frequencies by approximately 40 cm−1." @default.
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- W2034628046 date "1988-01-01" @default.
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- W2034628046 title "Calculation of vibrational frequencies using molecular trajectories" @default.
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- W2034628046 doi "https://doi.org/10.1016/0166-1280(88)80386-5" @default.
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