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- W2522595713 abstract "In this work we show how the VSCF method may be successfully used to describe all fundamental vibrational transitions of several isotopologs of water dimer. By expressing the normal mode displacements in terms of appropriate delocalized internal coordinates we are able to minimize the mode-mode coupling in the PES and thus yield PT2-VSCF frequencies in good agreement with the experiment. The use of curvilinear normal modes is of paramount importance to describe vibrational transitions of the very soft intermolecular modes. Within our approach the maximum calculated error for the (H2O)2 intermolecular frequencies are reduced from 311 cm−1 (Cartesian normal modes) to just 56 cm−1 (curvilinear normal modes). Plots of the diagonal intermolecular potential and of the vibrational wave function illustrate the remarkable effect of different coordinate systems. In conclusion, our PT2-VSCF calculations provide a fair anharmonic description of the fundamental transitions of water dimers." @default.
- W2522595713 created "2016-09-30" @default.
- W2522595713 creator A5034464128 @default.
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- W2522595713 date "2016-11-01" @default.
- W2522595713 modified "2023-09-24" @default.
- W2522595713 title "VSCF calculations for the intra- and intermolecular vibrational modes of the water dimer and its isotopologs" @default.
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- W2522595713 doi "https://doi.org/10.1016/j.chemphys.2016.09.027" @default.
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