On the ferryl catalyst: Electronic structure and optimized ab initio geometry

被引：5

作者：

Miranda, U. ^{[1
,2
]}

Varandas, A. J. C. ^{[1
,2
]}

Kaplan, I. G. ^{[3
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

[2] Univ Coimbra, Ctr Quim, P-3004535 Coimbra, Portugal

[3] Univ Nacl Autonoma Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 595卷

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; DEGENERATE PERTURBATION-THEORY; SELECTIVE OXIDATION; CONTAINING ZEOLITES; QUANTUM-CHEMISTRY; FEZSM-5; ZEOLITES; ACTIVE OXYGEN; BASIS-SET; ACTIVATION; BENZENE;

D O I：

10.1016/j.cplett.2014.01.056

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Full geometry optimizations have been carried out in order to determine the structure of the global minimum for the quintet state of the isolated alpha-center [FeO](2+) using the neutral cluster OFe(OH)(2) as a model. The intrinsic reaction coordinate and a potential energy cut were calculated aiming at the examination of other low-energy structures. The absolute minimum here reported for the title species differs from the structures reported in other molecular orbital-based studies. Such a structure has been analyzed in order to determine the oxidation state of the Fe atom in the ferryl catalyst. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：175 / 179

页数：5

共 50 条

[31] An ab initio journey into the electronic structure of Be3
Kalemos, Apostolos
MOLECULAR PHYSICS, 2024, 122 (13)
[32] Ab initio studies of the electronic structure of the diuranium molecule
1600, (112):
[33] Ab initio electronic structure of CrO2
Tan, MQ
Tao, XM
CHINESE PHYSICS LETTERS, 1999, 16 (03): : 199 - 201
[34] Ab initio calculation of electronic state structure of TiAl
Zhang Shu-Dong
Wang Chuan-Hang
Tang Wei
Sun Yang
Sun Ning-Ze
Sun Zhao-Yu
Xu Hui
ACTA PHYSICA SINICA, 2019, 68 (24)
[35] Ab initio electronic structure of rare earth orthoferrites
Iglesias, M
Rodríguez, A
Blaha, P
Pardo, V
Baldomir, D
Pereiro, M
Botana, J
Arias, JE
Schwarz, K
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2005, 290 : 396 - 399
[36] Electronic structure of NH+:: An ab initio study
Amero, JM
Vázquez, GJ
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101 (04) : 396 - 410
[37] Ab initio electronic structure methods in parallel computers
Pöykkö, S
APPLIED PARALLEL COMPUTING: LARGE SCALE SCIENTIFIC AND INDUSTRIAL PROBLEMS, 1998, 1541 : 452 - 459
[38] Ab initio linear scaling electronic structure.
Baer, R
Head-Gordon, M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U440 - U440
[39] Ab-initio study of electronic structure of ScAuSn
Ugur, S.
Ugur, G.
Soyalp, F.
SIX INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION, 2007, 899 : 667 - 667
[40] Ab initio study of atomic geometry and electronic states of GaSb(001) reconstructions
Chuasiripattana, K.
Srivastava, G. P.
SURFACE SCIENCE, 2006, 600 (18) : 3803 - 3808

← 1 2 3 4 5 →