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- W4385892635 abstract "Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated at accurate CCSD(T)/CBS level of theory by systematic changes of the torsion angle THOHO, parallel displacement r, normal distance R, and water-water dihedral angle Pa/Pb. The results show that the most stable geometry of antiparallel water-water interaction has an interaction energy of -4.22 kcal/mol and THOHO = 140°. A significant portion of the antiparallel interactions have interaction energies more negative than -2.0 kcal/mol. The angle α of the most stable geometries of antiparallel water-water interactions is in the range 110°-120°. Comparison with classical hydrogen bonds in water dimers shows that hydrogen bonds with values of angle α less than 140° have interaction energies up to -3.2 kcal/mol, while a significant number of antiparallel water-water interactions is stronger than it. The antiparallel geometry is a low barrier transition state between two hydrogen bonded minima with changed acceptor-donor roles of two water molecules." @default.
- W4385892635 created "2023-08-18" @default.
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- W4385892635 date "2023-11-01" @default.
- W4385892635 modified "2023-10-12" @default.
- W4385892635 title "Potential energy surfaces of antiparallel water-water interactions" @default.
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- W4385892635 doi "https://doi.org/10.1016/j.molliq.2023.122758" @default.
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