Open AccessСтруктура и колебательные свойства гидратов оксианионных кристаллов из первых принципов
Author(s) -
Д.В. Корабельников,
Ю. Н. Журавлев
Publication year - 2018
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2018.10.46533.072
Subject(s) - intramolecular force , hydrogen bond , hydrate , chemistry , molecule , density functional theory , ab initio , bond length , ionic bonding , computational chemistry , lithium (medication) , inorganic chemistry , ion , stereochemistry , organic chemistry , medicine , endocrinology
tructural parameters and IR spectra of hydrates of lithium and sodium perchlorates, calcium sulfate hydrate (gypsum), and lithium nitrate hydrate are calculated ab initio using the density functional theory. The bond lengths in the water molecules are established as functions of length and energy of hydrogen bonds. The relationship between lengths of intra-anionic and hydrogen bonds is considered. The splitting of intramolecular vibrations of water is highlighted. The stretching vibration frequency of water is determined as a function of length and energy of hydrogen bonds. The combined (mixed) vibrations of anions and molecules of water with frequencies below 1400 cm^–1 are feasible as well.