Theoretical studies of spectroscopic properties of Cm4+ and Am3+

被引:8
作者
Gaigalas, Gediminas [1 ]
Gaidamauskas, Erikas [1 ]
Rudzikas, Zenonas [1 ]
Magnani, Nicola [2 ]
Caciuffo, Roberto [2 ]
机构
[1] Vilnius State Univ, Res Inst Theoret Phys & Astron, LT-01108 Vilnius, Lithuania
[2] European Commiss, Joint Res Ctr, Inst Transuranium Elements, D-76125 Karlsruhe, Germany
来源
PHYSICAL REVIEW A | 2009年 / 79卷 / 02期
关键词
ab initio calculations; americium; curium; Dirac-Fock calculations; fine structure; ground states; HF calculations; positive ions; PROGRAM; 5F6;
D O I
10.1103/PhysRevA.79.022511
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
In this paper we report on large-scale multiconfiguration Hartree-Fock and multiconfiguration Dirac-Fock calculations of the fine structures of the Cm4+ and Am3+ ions, both having nominal 5f(6) electronic configuration. Correlation effects play an extremely important role for both considered ions, and the single-configuration model is proved to be unfit to account for this complex picture. A comparison of the calculated energy levels with the results of spectroscopic measurements shows that theory and experiment are in quantitatively good agreement; the ground state of both ions is predicted to have nonmagnetic character. The accuracy of the results is estimated and discussed.
引用
收藏
页数:8
相关论文
共 50 条
[41]   Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3-carbinol [J].
Koyambo-Konzapa, Steve-Jonathan ;
Premkumar, R. ;
Amolo, George ;
Nsangou, Mama .
JOURNAL OF MOLECULAR LIQUIDS, 2024, 396
[42]   Crystal structure and spectroscopic studies of 2-amino-3-methylpyridinium tetrachlorozincate monohydrate, [2-NH2-3-CH3C5H3NH]2ZnCl4•H2O [J].
Gharbia, I. Ben ;
Oueslati, A. ;
Nasr, C. Ben ;
Lefebvre, F. .
CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY, 2007, 52 (01) :32-45
[43]   Theoretical Studies on Metal-Metal Interaction, Excited States, and Spectroscopic Properties of Binuclear Au-Au, Au-Rh, and Rh-Rh Complexes with Diphosphine Ligands: Buildup of Complexity from Monomers to Dimers [J].
Pan, Qing-Jiang ;
Zhou, Xin ;
Guo, Yuan-Ru ;
Fu, Hong-Gang ;
Zhang, Hong-Xing .
INORGANIC CHEMISTRY, 2009, 48 (07) :2844-2854
[44]   Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies [J].
Nkungli, Nyiang Kennet ;
Ghogomu, Julius Numbonui .
JOURNAL OF MOLECULAR MODELING, 2017, 23 (07)
[45]   Donor-π-acceptor species derived from functionalised 1,3-dithiol-2-ylidene anthracene donor units exhibiting photoinduced electron transfer properties:: Spectroscopic, electrochemical, X-ray crystallographic and theoretical studies [J].
Batsanov, AS ;
Bryce, MR ;
Coffin, MA ;
Green, A ;
Hester, RE ;
Howard, JAK ;
Lednev, IK ;
Martín, N ;
Moore, AJ ;
Moore, JN ;
Ortí, E ;
Sánchez, L ;
Savirón, M ;
Viruela, PM ;
Viruela, R ;
Ye, TQ .
CHEMISTRY-A EUROPEAN JOURNAL, 1998, 4 (12) :2580-2592
[46]   Spectroscopic properties of guanidinium zinc sulphate [C(NH2)3]2Zn(SO4)2 and ab initio calculations of [C(NH2)3]2 and HC(NH2)3 [J].
Antonya, C. J. ;
Bushiri, M. Junaid ;
Varghese, Hema Tresa ;
Panicker, C. Yohannan ;
Fleck, Michel .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 73 (05) :942-945
[47]   Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole [J].
Balachandran, V. ;
Karunakaran, V. .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 106 :284-298
[48]   Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole-5-thione: DFT and MD simulations [J].
Al-Otaibi, Jamelah S. ;
Mary, Y. Sheena ;
Mary, Y. Shyma ;
Acharjee, Nivedita ;
Soman, Sreejit .
JOURNAL OF MOLECULAR STRUCTURE, 2023, 1274
[49]   Investigating the conformers of 1, 2, 3, 4-tetrahydroquinoxaline: A combined theoretical and experimental investigation through potential energy surface studies, FT-IR and UV-Vis absorption measurements [J].
Chakraborty, Abhijit ;
Das, Lakshmikanta .
JOURNAL OF MOLECULAR STRUCTURE, 2020, 1211
[50]   Thermodynamic and structural properties of Eu3+,Gd3+ and Tb3+ complexes with 1,4,7,10-tetra(2-glutaryl)-1,4,7,10-tetraazacyclododecane in solution:: EXAFS, luminescence, potentiometric studies, and quantum calculations [J].
Moreau, J ;
Guillon, E ;
Aplincourt, P ;
Pierrard, JC ;
Rimbault, J ;
Port, M ;
Aplincourt, M .
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2003, (16) :3007-3020