AB-INITIO CALCULATIONS OF INTERACTION BETWEEN THE HYDRATED FE2+ ION AND MOLECULAR OZONE

被引：0

作者：

ZAKHAROV, II ^{[1
]}

KOLBASINA, OI ^{[1
]}

SEMENYUK, TN ^{[1
]}

YUDANOV, IV ^{[1
]}

TYUPALO, NF ^{[1
]}

ZHIDOMIROV, GM ^{[1
]}

机构：

[1] DNEPROPETROVSK CHEM TECHNOL INST,RUBERZHANSK,RUSSIA

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1994年 / 35卷 / 02期

关键词：

D O I：

10.1007/BF02578305

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The ab initio LCAO-MO-SCF method with the STO-3G basis set is employed to calculate the electronic structure of different hydrated Fe2+ complexes. The general scheme of the interaction of ozone with Fe2+ (aq) is considered, whose first stage involves formation of an intermediate of the type of the ferryl ion FeO2+.

引用

页码：176 / 181

页数：6

共 50 条

[1] Ab-initio calculations on the interaction between OH- and Fe2Mo Laves phase
Ren, Lu
Suo, Xinkun
Wang, Haozheng
Ruan, Dianbo
Li, Guofu
Guo, Qi
Xu, Jian
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2023, 228
[2] FE AND NI AB-INITIO EFFECTIVE POTENTIALS FOR USE IN MOLECULAR CALCULATIONS
MELIUS, CF
OLAFSON, BD
GODDARD, WA
[J]. CHEMICAL PHYSICS LETTERS, 1974, 28 (04) : 457 - 462
[3] AB-INITIO, SEMIEMPIRICAL, AND CLASSICAL CALCULATIONS OF SIMPLE HYDRATED IONS
BREITSCHWERDT, KG
KISTENMACHER, H
[J]. CHEMICAL PHYSICS LETTERS, 1972, 14 (02) : 288 - +
[4] CONFIGURATION INTERACTION METHODS IN AB-INITIO CALCULATIONS
SHAVITT, I
[J]. BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 195 - 195
[5] SIMPLIFIED AB-INITIO CALCULATIONS FOR MOLECULAR SYSTEMS
BROWN, RD
BURDEN, FR
WILLIAMS, GR
[J]. THEORETICA CHIMICA ACTA, 1970, 18 (02): : 98 - &
[6] CHEMICAL BOND AND AB-INITIO MOLECULAR CALCULATIONS
NELANDER, B
DELRE, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10): : 5225 - &
[7] AB-INITIO CONFIGURATION INTERACTION CALCULATIONS OF HYDRONIUM ION EXCITED-STATES
RAFFENETTI, RC
PRESTON, HJT
KAUFMAN, JJ
[J]. CHEMICAL PHYSICS LETTERS, 1977, 46 (03) : 513 - 518
[8] Ab initio calculations of interaction between Ni and Si in α-Fe
Wan, Liuming
Chen, Liang
Li, Zhengcao
[J]. JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY, 2021, 58 (02) : 201 - 206
[9] ROLE OF AB-INITIO CALCULATIONS IN ELUCIDATING PROPERTIES OF HYDRATED AND AMMONIATED ELECTRONS
NEWTON, MD
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1975, 79 (26): : 2795 - 2808
[10] Ab Initio Calculations of the Interaction between CO2 and the Acetate Ion
Steckel, Janice A.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (47): : 11643 - 11650

← 1 2 3 4 5 →