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- W2000865330 abstract "The purpose of this study was to calculate the structures and energetics of CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n and CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n in the gas phase: we asked how the CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document} and CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document} moieties of CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n and CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n change with an increase in n and how can we reproduce the experimental values ΔH°n−1,n. For this purpose, we carried out full geometry optimizations with MP2/6-31+G(d,p) for CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n (n=0,1,2,3,4,5) and CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n (n=0,1,2,3,4). We also performed a vibrational analysis for all clusters in the optimized structures to confirm that all vibrational frequencies are real. All of the vibrational frequencies of these clusters are real, and they correspond to equilibrium structures. For CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n, when n increases, (1) the CO bond length decreases, (2) the CH bond lengths do not change, (3) the OH bond lengths increase, (4) the OCH bond angles increase, (5) the COH bond angles decrease, (6) the charge on CH3 becomes less positive, and (7) these predicted values, except for the OH bond lengths of CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n, approach the corresponding values in CH3OH. The CO bond length in CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)5 is shorter than that in CH3OHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document} in the gas phase by 0.061 Å at the MP2/6-31+G(d,p) level. Except for the SH bond lengths in CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document}(H2O)n, however, the structure of the CH3SHdocumentclass{article}pagestyle{empty}begin{document}$_{2}^{+}$end{document} moiety does not change with an increase in n. © 2000 John Wiley & Sons, Inc. J Comput Chem 22: 125–131, 2001" @default.
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- W2000865330 date "2000-01-01" @default.
- W2000865330 modified "2023-10-16" @default.
- W2000865330 title "Ab initio molecular orbital study on the structures and energetics of CH3OH(H2O)n and CH3SH(H2O)n in the gas phase" @default.
- W2000865330 cites W2084893711 @default.
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- W2000865330 doi "https://doi.org/10.1002/1096-987x(20010115)22:1<125::aid-jcc12>3.0.co;2-0" @default.
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