Calculation of infrared absorption spectra using Gaussian variational wave packets |
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Authors: | Buch Victoria |
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Institution: | Fritz Haber Institute for Molecular Dynamics, Hebrew University, Jerusalem 91904, Israel. |
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Abstract: | Formulas are developed for calculation of infrared absorption spectra with the help of Gaussian variational wave packets. The excitation is viewed as occurring to a linear combination of basis states corresponding to a Gaussian multiplied by Hermite polynomials of coordinates. Application of the formulas is examplified on HDO isolated in a D2O matrix. A simple approximation is proposed for the fundamental transitions. |
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