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

页数：8

共 50 条

[21] Chirality and Polarity in the f-Block Borates M4[B16O26(OH)4(H2O)3Cl4] ( M = Sm, Eu, Gd, Pu, Am, Cm, and Cf) [J].

Polinski, Matthew J. ;

Pace, Kristen A. ;

Stritzinger, Jared. T. ;

Lin, Jian ;

Cross, Justin N. ;

Cary, Samantha K. ;

Van Cleve, Shelley M. ;

Alekseev, Evgeny V. ;

Albrecht-Schmitt, Thomas E. .

CHEMISTRY-A EUROPEAN JOURNAL, 2014, 20 (32) :9892-9896

[22] Spectroscopic and theoretical characterization of 2-(4-methoxyphenyl)-4,5-dimethyl-1H-imidazole 3-oxide [J].

Benzon, K. B. ;

Varghese, Hema Tresa ;

Panicker, C. Yohannan ;

Pradhan, Kiran ;

Tiwary, Bipransh Kumar ;

Nanda, Ashis Kumar ;

Van Alsenoy, C. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 151 :965-979

[23] Vibrational spectroscopic studies, DFT, and molecular docking investigations of 4-fluoro-3-methyl benzophenone [J].

Prasad, K. Venkata ;

Ramana, P. Venkata .

VIBRATIONAL SPECTROSCOPY, 2023, 126

[24] Spectroscopic and theoretical studies of some 4′-substituted-phenyl 2-(ethanesulfonyl)acetates. Structure of 4′-nitrophenyl 2-(ethanesulfonyl) acetate [J].

Rodrigues, Daniel N. S. ;

Olivato, Paulo R. ;

Zukerman-Schpector, Julio ;

Tiekink, Edward R. T. .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, 2016, 231 (01) :23-34

[25] An experimental and theoretical vibrational spectroscopic study of [AsPh4]2[Sn(dmit)3]•Me2CO [J].

Ferreira, GB ;

Hollauer, E ;

Comerlato, NM ;

Wardell, JL .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2005, 62 (1-3) :681-689

[26] Elucidating elusive quaternary selenide EuCeCuSe3: Synthesis, crystal structure, properties and theoretical studies [J].

Grigoriev, Maxim V. ;

Ruseikina, Anna V. ;

Molokeev, Maxim S. ;

Chernyshev, Vladimir A. . ;

Aleksandrovsky, Aleksandr S. ;

Krylov, Alexander S. ;

Krylova, Svetlana N. ;

Shestakov, Nikolai P. ;

Velikanov, Dmitriy A. . ;

Garmonov, Alexander A. ;

Matigorov, Alexey V. ;

Ostapchuk, Evgeny A. ;

Schleid, Thomas ;

Safin, Damir A. .

JOURNAL OF RARE EARTHS, 2024, 42 (01) :163-171

[27] Experimental and theoretical studies of structural and electrical properties of highly porous Sr1-XYXTiO3 [J].

Drozdz, Ewa ;

Lacz, Agnieszka ;

Koleyzynski, Andrzej ;

Mikula, Andrzej ;

Mars, Krzysztof .

SOLID STATE IONICS, 2017, 302 :173-179

[28] Theoretical prediction of the structural, elastic, electronic and optical properties of Zr3N4 and Hf3N4 compounds [J].

Chihi, T. ;

Fatmi, M. ;

Ghebouli, B. ;

Guemmaz, M. .

SOLID STATE SCIENCES, 2011, 13 (07) :1414-1419

[29] Spectroscopic and density functional theory studies of trans-3-(trans-4-imidazolyl)acrylic acid [J].

Arjunan, V. ;

Remya, P. ;

Sathish, U. ;

Rani, T. ;

Mohan, S. .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 129 :466-477

[30] Theoretical and spectroscopic studies of 1-butyl-3-methylimidazolium iodide room temperature ionic liquid: Its differences with chloride and bromide derivatives [J].

Shukla, Madhulata ;

Srivastava, Nitin ;

Saha, Satyen .

JOURNAL OF MOLECULAR STRUCTURE, 2010, 975 (1-3) :349-356

← 1 2 3 4 5 →