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- W2084515067 abstract "Potential energy surfaces (PESs) for the hydrogen sulfide tetramers and pentamers are shown to be very complex. 11 and 15 different isomers were located on the MP2/6-311++G(d,p) PES of (H2S)4 and (H2S)5 respectively. CCSD(T) energy calculations on the MP2 optimized geometries suggest that all tetramers are within 2.0 kcal mol−1 of the lowest energy structure, while for the pentamers, all structures are found in a 3.5 kcal mol−1 range. To the best of our knowledge, we report and analyze here for the first time in the scientific literature, a newly found type of very weakly stabilizing intermolecular H2S⋯SH2 interaction. In conjunction with traditional H2S⋯H–S–H hydrogen bonds, these previously unreported H2S⋯SH2 intermolecular contacts dictate cluster structures and energies. Our results reveal a very complicated scenario, where a number of different tetramers and pentamers are very close in energy, rendering impossible the unequivocal identification of the global minimum in each case, and as a consequence, suggesting that the properties of these systems would have contributions from many different structures." @default.
- W2084515067 created "2016-06-24" @default.
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- W2084515067 date "2014-10-29" @default.
- W2084515067 modified "2023-10-03" @default.
- W2084515067 title "Very weak interactions: structures, energies and bonding in the tetramers and pentamers of hydrogen sulfide" @default.
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- W2084515067 doi "https://doi.org/10.1039/c4ra09430a" @default.
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