The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.
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Russian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, RussiaRussian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
Grushevenko, Evgenia A. A.
Rokhmanka, Tatiana N. N.
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Russian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, RussiaRussian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
Rokhmanka, Tatiana N. N.
Borisov, Ilya L. L.
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Russian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, RussiaRussian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
Borisov, Ilya L. L.
Volkov, Alexey V. V.
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Russian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
King Abdullah Univ Sci & Technol, Adv Membranes & Porous Mat Ctr AMPM, Biol & Environm Sci & Engn Div BESE, Thuwal 23955, Saudi ArabiaRussian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
Volkov, Alexey V. V.
Bazhenov, Stepan D. D.
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Russian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, RussiaRussian Acad Sci, A V Topchiev Inst Petrochem Synth, Leninsky Prospect 29, Moscow 119991, Russia
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary
Bako, Imre
Daru, Janos
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Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary
Daru, Janos
Pothoczki, Szilvia
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Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, HungaryHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary
Pothoczki, Szilvia
Pusztai, Laszlo
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Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, Hungary
Kumamoto Univ, Int Res Org Adv Sci & Technol, Chuo Ku, 2-39-1 Kurokami, Kumamoto 8608555, JapanHungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary