Molecular Ozone-Water Complex. Ab initio Calculation with Inclusion of Electron Correlation Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
||||
---|---|---|---|---|---|
Output data | Year: 1993, Volume: 34, Number: 3, Pages: 359-362 Pages count : 4 DOI: 10.1007/BF00749702 | ||||
Tags | Entropy; Physical Chemistry; Inorganic Chemistry; Perturbation Theory; Internal Rotation | ||||
Authors |
|
||||
Affiliations |
|
Abstract:
The geometrical and electronic structure of different molecular O3−H2O complexes has been calculated by the ab initio method in the 4–31G (d, p) basis set with inclusion of electron correlation according to the Möller-Plesset fourth-order perturbation theory (MP4). It has been shown that the geometrical structure of the experimentally observed hydrogen-bonded complex is mainly determined by the entropy (rather than energy) effect, and is characterized by an almost free internal rotation of the H2O molecule.
Cite:
Zakharov I.I.
, Kolbasina O.I.
, Semenyuk T.N.
, Tyupalo N.F.
, Zhidomirov G.M.
Molecular Ozone-Water Complex. Ab initio Calculation with Inclusion of Electron Correlation
Journal of Structural Chemistry. 1993. V.34. N3. P.359-362. DOI: 10.1007/BF00749702 WOS Scopus РИНЦ
Molecular Ozone-Water Complex. Ab initio Calculation with Inclusion of Electron Correlation
Journal of Structural Chemistry. 1993. V.34. N3. P.359-362. DOI: 10.1007/BF00749702 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Захаров И.И.
, Колбасина О.И.
, Семенюк Т.Н.
, Тюпало Н.Ф.
, Жидомиров Г.М.
Молекулярный комплекс озона с водой. Неэмпирический расчёт с учётом электронной корреляции
Журнал структурной химии. 1993. Т.34. №3. С.26-30. РИНЦ
Молекулярный комплекс озона с водой. Неэмпирический расчёт с учётом электронной корреляции
Журнал структурной химии. 1993. Т.34. №3. С.26-30. РИНЦ
Dates:
Submitted: | Jul 21, 1992 |
Published print: | May 1, 1993 |
Identifiers:
Web of science | WOS:A1993NH42300004 |
Scopus | 2-s2.0-21344499273 |
Elibrary | 29277362 |
OpenAlex | W2068243003 |