Orientation and dynamics of water molecules in beryl

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00575359" target="_blank" >RIV/68378271:_____/23:00575359 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10468805

Výsledek na webu

<a href="https://hdl.handle.net/11104/0345146" target="_blank" >https://hdl.handle.net/11104/0345146</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0131510" target="_blank" >10.1063/5.0131510</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Orientation and dynamics of water molecules in beryl

Popis výsledku v původním jazyce

Behavior of individual molecules of normal and heavy water in beryl single crystals was studied by 1 H and 2H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra, we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature: Different from the earlier assumptions, their H–H lines deviate by about 18 degrees from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond and (ii) less frequent orientational jumps among the 12 possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing good agreement with the frequencies of librations from optical experiments reported earlier.n

Název v anglickém jazyce

Orientation and dynamics of water molecules in beryl

Popis výsledku anglicky

Behavior of individual molecules of normal and heavy water in beryl single crystals was studied by 1 H and 2H nuclear magnetic resonance spectroscopy. From temperature dependences of the spectra, we deduce that type-I water molecules embedded in the beryl voids are oriented quite differently from the view established in the literature: Different from the earlier assumptions, their H–H lines deviate by about 18 degrees from the hexagonal axis. We suggest that this is due to the molecules attaching to the oxygen atoms forming the beryl structural voids by a hydrogen bond. Our analysis shows that the molecules perform two types of movement: (i) rapid librations around the axis of the hydrogen bond and (ii) less frequent orientational jumps among the 12 possible binding sites in the beryl voids. The frequencies of the librational motions are evaluated from a simple thermodynamic model, providing good agreement with the frequencies of librations from optical experiments reported earlier.n

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

158

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

124308

Kód UT WoS článku

000959203400001

EID výsledku v databázi Scopus

2-s2.0-85151329241