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• W1964315851 abstract "A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules." @default.
• W1964315851 created "2016-06-24" @default.
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• W1964315851 date "2014-05-12" @default.
• W1964315851 modified "2023-10-10" @default.
• W1964315851 title "Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations" @default.
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• W1964315851 doi "https://doi.org/10.1063/1.4874849" @default.
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