Ab Initio Density Functional Theory Calculation: Americium Hydrolysis Mechanism

被引：0

作者：

Shan, Na ^{[1
]}

Gao, Tao ^{[1
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

MATERIALS | 2024年 / 17卷 / 03期

关键词：

reaction mechanism; ab initio; density functional theory; topology analysis; microscopic reaction mechanism; GAS-PHASE CHEMISTRY; URANIUM IONS U+; COMPLEXES; HYDRATION; URANYL; WATER; INSIGHTS; TH2+; U2+; TH+;

D O I：

10.3390/ma17030572

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：

The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and that this reaction is exothermic. The interaction between Am and O atoms gradually changes from initially electrostatic interaction to covalent interaction, and continues to strengthen. During the reaction process, Am atoms always lose electrons, the 5f orbital is obviously involved, and there is df orbital hybridization. This study provides the necessary theoretical data support for the theoretical and experimental study of the actinide system.

引用

页数：11

共 50 条

[1] Ab initio and density functional theory studies of the catalytic mechanism for ester hydrolysis in serine hydrolases
Hu, CH
Brinck, T
Hult, K
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 69 (01) : 89 - 103
[2] A density functional theory and ab initio study of the hydrolysis of dinitrogen pentoxide
Hanway, D.
Tao, F.-M.
Chemical Physics Letters, 285 (05):
[3] A density functional theory and ab initio study of the hydrolysis of dinitrogen pentoxide
Hanway, D
Tao, FM
CHEMICAL PHYSICS LETTERS, 1998, 285 (5-6) : 459 - 466
[4] Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation
Huang, Liangliang
Gubbins, Keith E.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2015, 229 (7-8): : 1211 - 1223
[5] Optical properties of strontium titanate by ab initio calculation within density functional theory
Cai, MQ
Yin, Z
Zhang, MS
CHEMICAL PHYSICS LETTERS, 2004, 388 (1-3) : 223 - 227
[6] Ab initio molecular dynamics with density functional theory
Tse, JS
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2002, 53 : 249 - 290
[7] Benzdiynes revisited:: Ab initio and density functional theory
Arulmozhiraja, S
Sato, T
Yabe, A
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (09) : 923 - 930
[8] Toward ab initio density functional theory for nuclei
Drut, J. E.
Furnstahl, R. J.
Platter, L.
PROGRESS IN PARTICLE AND NUCLEAR PHYSICS, 2010, 64 (01) : 120 - 168
[9] Hydrogen spillover mechanism on covalent organic frameworks as investigated by ab initio density functional calculation
Guo, Jing-hua
Zhang, Hong
Tang, Yongjian
Cheng, Xinlu
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 15 (08) : 2873 - 2881
[10] Ab initio calculation of vibrational circular dichroism spectra using density functional theory.
Cheeseman, JR
Frisch, MJ
Devlin, FJ
Stephens, PJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 64 - COMP

← 1 2 3 4 5 →