Matrix Infrared Spectra and Theoretical Studies of Thorium Oxide Species: ThOx, and Th2Oy

被引：51

作者：

Andrews, Lester ^{[1
]}

Gong, Yu ^{[1
]}

Liang, Binyong ^{[1
]}

Jackson, Virgil E. ^{[2
]}

Flamerich, Ryan ^{[2
]}

Li, Shenggang ^{[3
]}

Dixon, David A. ^{[2
]}

机构：

[1] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA

[2] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA

[3] Chinese Acad Sci, Low Carbon Convers Ctr, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 50期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL CALCULATIONS; ELECTRONIC-STRUCTURE; VIBRATIONAL FREQUENCIES; SOLID NEON; MOLECULAR-STRUCTURES; DIOXIDE ANIONS; N=1-4 CLUSTERS; ATOM REACTIONS; IR-SPECTRUM; ARGON;

D O I：

10.1021/jp208926m

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：

Infrared spectra of three new thorium oxide species have been obtained in argon and neon matrixes. All of the products are experimentally characterized using isotopic oxygen samples with the aid of electronic structure calculations. Ground state thorium atoms react with O-2 to form the ThO2 molecules, which can dimerize to give Th2O4 products. Th2O4 is predicted to have nonplanar C-2h, symmetry for its closed shell singlet ground state. The rhombus-shaped Th2O2 molecule in the (1)A(g), (D-2h) ground state is also observed and its formation is proposed via the reaction of Th-2 with O-2. In addition, electron capture of neutral thorium dioxide results in the formation of the ThO2- anion. It is predicted to have a doublet ground state with a geometry similar to that of the neutral ThO2 molecule. Electronic structure calculations on the unobserved Th2O and Th2O3 molecules are also provided.

引用

页码：14407 / 14416

页数：10

共 89 条

[1] The Ni2+O2 reaction:: the IR spectrum and structure of Ni2O2.: A combined IR matrix isolation and theoretical study [J].

Allouti, Faycal ;

Manceron, Laurent ;

Alikhani, Mohammad Esmail .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2006, 8 (32) :3715-3725

[2] Matrix infrared spectra and density functional calculations of transition metal hydrides and dihydrogen complexes [J].

Andrews, L .

CHEMICAL SOCIETY REVIEWS, 2004, 33 (02) :123-132

[3] Infrared spectra and density functional theory calculations on transition metal nitrosyls. Vibrational frequencies of unsaturated transition metal nitrosyls [J].

Andrews, L ;

Citra, A .

CHEMICAL REVIEWS, 2002, 102 (04) :885-911

[4] Matrix preparation and spectroscopic and theoretical investigations of simple methylidene and methylidyne complexes of group 4-6 transition metals [J].

Andrews, Lester ;

Cho, Han-Gook .

ORGANOMETALLICS, 2006, 25 (17) :4040-4053

[5]

[Anonymous], 1989, Density-functional theory of atoms and molecules

[6]

[Anonymous], 2004, THESIS U KENTUCKY

[7]

[Anonymous], UNPUB

[8]

[Anonymous], 2005, Thorium fuel cycle - Potential benefits and challenges

[9]

BAE KANG-MOK, 2005, Nuclear Engineering and Technology, V37, P91

[10] Coupled-cluster theory in quantum chemistry [J].

Bartlett, Rodney J. ;

Musial, Monika .

REVIEWS OF MODERN PHYSICS, 2007, 79 (01) :291-352

← 1 2 3 4 5 6 7 8 9 →