Anionic Radical and Protonated Form of Molecular Ozone. A Nonempirical Calculation Taking Into Account the Electronic Correlation Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1993, Volume: 34, Number: 2, Pages: 198-202 Pages count : 5 DOI: 10.1007/BF00761468 | ||||
Tags | Physical Chemistry; Inorganic Chemistry; Ozone; Perturbation Theory; Electronic State | ||||
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Abstract:
The different electronic states of ozone (1A1,3B2,3A2,3B1, and 21A1) were calculated by a nonempirical method in the basis 4–31 G (d, p) taking into account the electronic correlation according to the Meller-Plesset theory of a fourth order perturbation theory (MP4). The geometric structures of the ions O 3 − and O3H+ were calculated. The evaluation of the affinity to the proton for O3 gave a value (PA=6.8 eV) 1 eV lower than that for H2O.
Cite:
Zakharov I.I.
, Kolbasina O.I.
, Semenyuk T.N.
, Tyupalo N.F.
, Zhidomirov G.M.
Anionic Radical and Protonated Form of Molecular Ozone. A Nonempirical Calculation Taking Into Account the Electronic Correlation
Journal of Structural Chemistry. 1993. V.34. N2. P.198-202. DOI: 10.1007/BF00761468 WOS Scopus РИНЦ
Anionic Radical and Protonated Form of Molecular Ozone. A Nonempirical Calculation Taking Into Account the Electronic Correlation
Journal of Structural Chemistry. 1993. V.34. N2. P.198-202. DOI: 10.1007/BF00761468 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Захаров И.И.
, Колбасина О.И.
, Семенюк Т.Н.
, Тюпало Н.Ф.
, Жидомиров Г.М.
Анион-радикальная и протонированная форма молекулярного озона. Неэмпирический расчет с учетом электронной корреляции
Журнал структурной химии. 1993. Т.34. №2. С.28-32. РИНЦ
Анион-радикальная и протонированная форма молекулярного озона. Неэмпирический расчет с учетом электронной корреляции
Журнал структурной химии. 1993. Т.34. №2. С.28-32. РИНЦ
Dates:
Submitted: | Mar 20, 1992 |
Published print: | Mar 1, 1993 |
Identifiers:
Web of science | WOS:A1993MG96300004 |
Scopus | 2-s2.0-34250074619 |
Elibrary | 30669566 |
OpenAlex | W2011982320 |
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